============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. HIS 1 0.900 82.502 132.235 107.985 -99.200 -91.000 TYR 17 0.840 99.016 124.612 89.343 -99.200 -91.000 PHE 36 1.000 107.331 120.213 92.375 -99.200 -91.000 PHE 44 1.000 99.891 124.091 95.297 -99.200 -91.000 HIS 62 0.900 87.914 117.157 97.640 -99.200 -91.000 TRP 63 1.040 84.481 125.018 96.051 -99.200 -91.000 TRP6 63 1.020 86.702 125.767 95.933 -99.200 -91.000 HIS 70 0.900 90.380 117.763 111.514 -99.200 -91.000 TYR 78 0.840 93.886 124.633 86.265 -99.200 -91.000 TYR 82 0.840 95.907 113.690 78.462 -99.200 -91.000 PHE 101 1.000 95.033 102.178 110.488 -99.200 -91.000 PHE 112 1.000 98.552 104.167 118.054 -99.200 -91.000 TYR 130 0.840 82.247 121.473 106.892 -99.200 -91.000 HIS 132 0.900 77.752 111.892 108.272 -99.200 -91.000 HIS 138 0.900 84.946 110.087 101.993 -99.200 -91.000 TYR 148 0.840 98.915 111.680 110.303 -99.200 -91.000 PHE 162 1.000 85.431 114.689 100.221 -99.200 -91.000 PHE 164 1.000 83.374 104.768 95.495 -99.200 -91.000 TYR 177 0.840 68.497 108.092 105.227 -99.200 -91.000 TRP 184 1.040 80.702 98.999 108.542 -99.200 -91.000 TRP6 184 1.020 79.925 97.173 109.795 -99.200 -91.000 TYR 191 0.840 88.233 95.147 115.984 -99.200 -91.000 TYR 197 0.840 93.309 91.734 115.463 -99.200 -91.000 PHE 200 1.000 82.670 92.469 110.954 -99.200 -91.000 TYR 201 0.840 90.086 88.166 111.542 -99.200 -91.000 TYR 214 0.840 82.457 92.952 116.339 -99.200 -91.000 PHE 216 1.000 85.390 94.434 120.985 -99.200 -91.000 TRP 221 1.040 90.720 93.898 120.463 -99.200 -91.000 TRP6 221 1.020 89.798 96.048 120.163 -99.200 -91.000 PHE 249 1.000 83.117 108.865 116.664 -99.200 -91.000 HIS 252 0.900 81.446 107.073 124.107 -99.200 -91.000 TRP 254 1.040 87.900 105.886 124.106 -99.200 -91.000 TRP6 254 1.020 88.640 105.816 121.867 -99.200 -91.000 HIS 267 0.900 99.270 93.650 122.383 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a2cA1 HIS 47 HA 0.02 -0.10 0.20 -0.75 4.63 4.00 3a2cA1 HIS 47 HB2 0.01 -0.03 -0.01 -0.04 3.26 3.20 3a2cA1 HIS 47 HB3 0.01 -0.03 0.04 -0.04 3.20 3.18 3a2cA1 HIS 47 HD2 0.01 -0.03 -0.01 -0.04 6.97 6.88 3a2cA1 HIS 47 HE1 -0.01 0.02 -0.03 -0.04 7.75 7.70 3a2cA1 VAL 48 H 0.08 0.03 0.09 -0.55 8.24 7.88 3a2cA1 VAL 48 HA 0.07 0.09 0.23 -0.75 4.13 3.76 3a2cA1 VAL 48 HB 0.04 -0.01 0.06 -0.04 2.12 2.18 3a2cA1 VAL 48 HG13 0.02 -0.02 0.07 -0.04 0.97 1.00 3a2cA1 VAL 48 HG23 0.03 -0.01 -0.17 -0.04 0.95 0.76 3a2cA1 LYS 49 H 0.05 0.16 0.20 -0.55 8.42 8.28 3a2cA1 LYS 49 HA -0.01 0.15 0.94 -0.75 4.32 4.64 3a2cA1 LYS 49 HB2 0.04 0.00 0.03 -0.04 1.87 1.90 3a2cA1 LYS 49 HB3 -0.00 0.01 0.09 -0.04 1.79 1.85 3a2cA1 LYS 49 HG2 -0.01 0.06 -0.28 -0.04 1.46 1.19 3a2cA1 LYS 49 HG3 0.03 0.03 0.01 -0.04 1.46 1.49 3a2cA1 LYS 49 HD2 -0.10 -0.04 -0.00 -0.04 1.69 1.51 3a2cA1 LYS 49 HD3 -0.06 0.02 -0.04 -0.04 1.68 1.56 3a2cA1 LYS 49 HE2 -0.10 -0.00 0.03 -0.04 2.99 2.88 3a2cA1 LYS 49 HE3 -0.12 0.00 0.02 -0.04 2.99 2.85 3a2cA1 SER 50 H 0.08 0.12 0.15 -0.55 8.46 8.26 3a2cA1 SER 50 HA 0.08 -0.00 0.44 -0.75 4.49 4.26 3a2cA1 SER 50 HB2 0.07 -0.03 0.09 -0.04 3.95 4.04 3a2cA1 SER 50 HB3 0.08 -0.03 0.14 -0.04 3.93 4.07 3a2cA1 GLY 51 H 0.07 0.02 0.15 -0.55 8.43 8.13 3a2cA1 GLY 51 HA2 0.24 0.14 0.42 -0.51 4.01 4.30 3a2cA1 GLY 51 HA3 0.05 -0.02 0.32 -0.51 4.01 3.85 3a2cA1 LEU 52 H -0.17 0.12 0.10 -0.55 8.37 7.87 3a2cA1 LEU 52 HA -1.31 0.15 0.41 -0.75 4.35 2.84 3a2cA1 LEU 52 HB2 -1.43 0.09 0.03 -0.04 1.64 0.28 3a2cA1 LEU 52 HB3 -0.38 -0.03 0.16 -0.04 1.64 1.35 3a2cA1 LEU 52 HG -0.43 -0.10 -0.35 -0.04 1.64 0.72 3a2cA1 LEU 52 HD13 -0.93 0.00 -0.14 -0.04 0.93 -0.18 3a2cA1 LEU 52 HD23 -0.15 0.02 -0.13 -0.04 0.89 0.58 3a2cA1 GLN 53 H -0.56 0.25 0.14 -0.55 8.47 7.75 3a2cA1 GLN 53 HA -0.22 0.15 0.83 -0.75 4.36 4.36 3a2cA1 GLN 53 HB2 -0.16 0.02 -0.02 -0.04 2.15 1.95 3a2cA1 GLN 53 HB3 -0.22 0.01 0.18 -0.04 2.02 1.96 3a2cA1 GLN 53 HG2 -0.13 -0.04 -0.04 -0.04 2.40 2.14 3a2cA1 GLN 53 HG3 -0.16 0.08 -0.37 -0.04 2.39 1.90 3a2cA1 GLN 53 HE21 -0.06 -0.02 -0.03 -0.04 6.97 6.83 3a2cA1 GLN 53 HE22 -0.07 -0.01 -0.02 -0.04 7.69 7.55 3a2cA1 ILE 54 H -0.21 0.21 0.04 -0.55 8.25 7.74 3a2cA1 ILE 54 HA -0.25 0.13 0.57 -0.75 4.18 3.87 3a2cA1 ILE 54 HB -0.12 -0.02 0.09 -0.04 1.89 1.80 3a2cA1 ILE 54 HG12 -0.15 -0.02 -0.15 -0.04 1.49 1.13 3a2cA1 ILE 54 HG13 -0.21 -0.01 -0.11 -0.04 1.21 0.84 3a2cA1 ILE 54 HG23 -0.08 -0.01 -0.34 -0.04 0.93 0.45 3a2cA1 ILE 54 HD13 -0.09 -0.00 -0.08 -0.04 0.88 0.67 3a2cA1 LYS 55 H -0.33 0.71 0.49 -0.55 8.42 8.73 3a2cA1 LYS 55 HA -0.14 0.05 0.52 -0.75 4.32 4.00 3a2cA1 LYS 55 HB2 -0.86 0.04 0.11 -0.04 1.87 1.12 3a2cA1 LYS 55 HB3 -0.19 -0.10 0.01 -0.04 1.79 1.47 3a2cA1 LYS 55 HG2 -0.18 -0.02 0.03 -0.04 1.46 1.25 3a2cA1 LYS 55 HG3 -0.34 0.15 0.10 -0.04 1.46 1.33 3a2cA1 LYS 55 HD2 -0.59 -0.03 -0.05 -0.04 1.69 0.99 3a2cA1 LYS 55 HD3 -0.14 -0.06 -0.04 -0.04 1.68 1.40 3a2cA1 LYS 55 HE2 -0.07 -0.03 -0.02 -0.04 2.99 2.83 3a2cA1 LYS 55 HE3 -0.11 0.01 0.00 -0.04 2.99 2.85 3a2cA1 LYS 56 H -0.02 0.02 0.24 -0.55 8.42 8.11 3a2cA1 LYS 56 HA 0.04 0.31 0.87 -0.75 4.32 4.78 3a2cA1 LYS 56 HB2 -0.01 -0.01 0.13 -0.04 1.87 1.93 3a2cA1 LYS 56 HB3 0.01 -0.03 -0.01 -0.04 1.79 1.72 3a2cA1 LYS 56 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.40 3a2cA1 LYS 56 HG3 0.01 0.01 0.08 -0.04 1.46 1.51 3a2cA1 LYS 56 HD2 -0.01 0.10 -0.08 -0.04 1.69 1.66 3a2cA1 LYS 56 HD3 -0.03 0.09 -0.20 -0.04 1.68 1.49 3a2cA1 LYS 56 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 3a2cA1 LYS 56 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.84 3a2cA1 ASN 57 H 0.07 -0.07 0.10 -0.55 8.53 8.08 3a2cA1 ASN 57 HA 0.05 0.09 0.53 -0.75 4.76 4.67 3a2cA1 ASN 57 HB2 0.05 -0.02 0.12 -0.04 2.88 2.99 3a2cA1 ASN 57 HB3 0.04 0.01 0.12 -0.04 2.79 2.92 3a2cA1 ASN 57 HD21 0.24 -0.01 -0.18 -0.04 7.03 7.04 3a2cA1 ASN 57 HD22 0.09 0.09 -0.20 -0.04 7.74 7.68 3a2cA1 ALA 58 H 0.03 0.10 0.16 -0.55 8.40 8.15 3a2cA1 ALA 58 HA 0.01 0.14 0.42 -0.75 4.34 4.16 3a2cA1 ALA 58 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 3a2cA1 ILE 59 H -0.15 0.20 0.14 -0.55 8.25 7.89 3a2cA1 ILE 59 HA -0.81 0.14 0.16 -0.75 4.18 2.91 3a2cA1 ILE 59 HB -0.53 0.08 0.05 -0.04 1.89 1.44 3a2cA1 ILE 59 HG12 -0.21 -0.07 -0.11 -0.04 1.49 1.06 3a2cA1 ILE 59 HG13 -1.23 0.05 -0.05 -0.04 1.21 -0.05 3a2cA1 ILE 59 HG23 -0.15 -0.00 -0.11 -0.04 0.93 0.63 3a2cA1 ILE 59 HD13 -0.31 0.01 -0.15 -0.04 0.88 0.39 3a2cA1 ILE 60 H -0.07 0.03 -0.32 -0.55 8.25 7.34 3a2cA1 ILE 60 HA 0.00 0.25 0.44 -0.75 4.18 4.12 3a2cA1 ILE 60 HB 0.01 0.10 0.12 -0.04 1.89 2.07 3a2cA1 ILE 60 HG12 -0.01 -0.12 -0.04 -0.04 1.49 1.27 3a2cA1 ILE 60 HG13 -0.01 0.09 -0.31 -0.04 1.21 0.94 3a2cA1 ILE 60 HG23 -0.01 -0.02 -0.00 -0.04 0.93 0.86 3a2cA1 ILE 60 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 3a2cA1 ASP 61 H -0.03 0.46 -0.40 -0.55 8.40 7.89 3a2cA1 ASP 61 HA -0.01 0.04 0.54 -0.75 4.63 4.45 3a2cA1 ASP 61 HB2 0.01 0.19 0.05 -0.04 2.71 2.92 3a2cA1 ASP 61 HB3 -0.00 -0.02 -0.01 -0.04 2.70 2.63 3a2cA1 ASP 62 H -0.05 0.42 -0.27 -0.55 8.40 7.96 3a2cA1 ASP 62 HA -0.16 0.13 0.65 -0.75 4.63 4.49 3a2cA1 ASP 62 HB2 -0.07 0.08 0.04 -0.04 2.71 2.72 3a2cA1 ASP 62 HB3 -0.46 -0.06 -0.00 -0.04 2.70 2.14 3a2cA1 TYR 63 H 0.04 0.47 0.24 -0.55 8.29 8.50 3a2cA1 TYR 63 HA 0.03 0.15 1.05 -0.75 4.56 5.03 3a2cA1 TYR 63 HB2 -0.08 -0.08 -0.18 -0.04 3.06 2.68 3a2cA1 TYR 63 HB3 0.01 -0.00 -0.14 -0.04 2.98 2.80 3a2cA1 TYR 63 HD2 -0.09 0.03 -0.32 -0.04 7.15 6.73 3a2cA1 TYR 63 HE2 -0.15 0.01 -0.17 -0.04 6.85 6.51 3a2cA1 LYS 64 H 0.22 0.53 0.17 -0.55 8.42 8.78 3a2cA1 LYS 64 HA 0.08 0.22 0.84 -0.75 4.32 4.70 3a2cA1 LYS 64 HB2 0.20 -0.05 0.23 -0.04 1.87 2.21 3a2cA1 LYS 64 HB3 0.10 -0.02 0.09 -0.04 1.79 1.92 3a2cA1 LYS 64 HG2 0.06 0.05 -0.03 -0.04 1.46 1.50 3a2cA1 LYS 64 HG3 0.10 0.01 -0.06 -0.04 1.46 1.47 3a2cA1 LYS 64 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.68 3a2cA1 LYS 64 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 3a2cA1 LYS 64 HE2 0.03 0.03 -0.06 -0.04 2.99 2.96 3a2cA1 LYS 64 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.92 3a2cA1 VAL 65 H 0.05 0.30 -0.28 -0.55 8.24 7.76 3a2cA1 VAL 65 HA 0.02 0.14 0.72 -0.75 4.13 4.25 3a2cA1 VAL 65 HB -0.03 -0.03 -0.11 -0.04 2.12 1.92 3a2cA1 VAL 65 HG13 -0.07 0.01 -0.09 -0.04 0.97 0.79 3a2cA1 VAL 65 HG23 -0.05 0.02 -0.24 -0.04 0.95 0.63 3a2cA1 THR 66 H 0.01 0.13 0.13 -0.55 8.28 8.00 3a2cA1 THR 66 HA 0.03 0.31 0.93 -0.75 4.39 4.91 3a2cA1 THR 66 HB 0.04 0.16 -0.14 -0.04 4.32 4.35 3a2cA1 THR 66 HG23 0.03 -0.11 -0.08 -0.04 1.22 1.02 3a2cA1 SER 67 H 0.03 0.26 0.15 -0.55 8.46 8.35 3a2cA1 SER 67 HA 0.07 0.09 0.36 -0.75 4.49 4.25 3a2cA1 SER 67 HB2 0.04 0.00 0.10 -0.04 3.95 4.05 3a2cA1 SER 67 HB3 0.06 0.07 0.04 -0.04 3.93 4.05 3a2cA1 GLN 68 H 0.03 0.09 -0.18 -0.55 8.47 7.85 3a2cA1 GLN 68 HA 0.03 0.12 0.37 -0.75 4.36 4.13 3a2cA1 GLN 68 HB2 0.02 -0.02 0.03 -0.04 2.15 2.13 3a2cA1 GLN 68 HB3 0.02 0.09 0.02 -0.04 2.02 2.11 3a2cA1 GLN 68 HG2 0.02 0.06 0.03 -0.04 2.40 2.46 3a2cA1 GLN 68 HG3 0.02 -0.11 0.06 -0.04 2.39 2.32 3a2cA1 GLN 68 HE21 0.02 0.04 -0.00 -0.04 6.97 6.99 3a2cA1 GLN 68 HE22 0.02 0.01 0.00 -0.04 7.69 7.68 3a2cA1 VAL 69 H 0.01 0.07 -0.26 -0.55 8.24 7.51 3a2cA1 VAL 69 HA -0.01 0.14 0.48 -0.75 4.13 3.99 3a2cA1 VAL 69 HB -0.02 0.05 0.02 -0.04 2.12 2.12 3a2cA1 VAL 69 HG13 0.02 0.03 0.03 -0.04 0.97 1.02 3a2cA1 VAL 69 HG23 -0.02 0.07 0.11 -0.04 0.95 1.08 3a2cA1 LEU 70 H -0.04 0.64 -0.01 -0.55 8.37 8.43 3a2cA1 LEU 70 HA -0.22 0.02 0.37 -0.75 4.35 3.77 3a2cA1 LEU 70 HB2 -0.01 0.06 0.04 -0.04 1.64 1.69 3a2cA1 LEU 70 HB3 -0.53 -0.00 -0.05 -0.04 1.64 1.02 3a2cA1 LEU 70 HG -0.07 -0.02 -0.10 -0.04 1.64 1.41 3a2cA1 LEU 70 HD13 0.05 -0.02 -0.21 -0.04 0.93 0.71 3a2cA1 LEU 70 HD23 -0.22 -0.00 -0.10 -0.04 0.89 0.52 3a2cA1 GLY 71 H 0.01 0.39 -0.43 -0.55 8.43 7.84 3a2cA1 GLY 71 HA2 0.10 0.05 0.49 -0.51 4.01 4.14 3a2cA1 GLY 71 HA3 0.06 0.07 0.26 -0.51 4.01 3.90 3a2cA1 LEU 72 H -0.01 0.28 -0.12 -0.55 8.37 7.97 3a2cA1 LEU 72 HA 0.00 0.09 0.41 -0.75 4.35 4.10 3a2cA1 LEU 72 HB2 -0.01 0.01 0.19 -0.04 1.64 1.79 3a2cA1 LEU 72 HB3 -0.00 -0.02 -0.01 -0.04 1.64 1.57 3a2cA1 LEU 72 HG 0.01 0.02 0.05 -0.04 1.64 1.67 3a2cA1 LEU 72 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.85 3a2cA1 LEU 72 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 3a2cA1 GLY 73 H -0.06 0.82 0.02 -0.55 8.43 8.67 3a2cA1 GLY 73 HA2 -0.04 0.31 0.44 -0.51 4.01 4.20 3a2cA1 GLY 73 HA3 -0.08 -0.01 0.28 -0.51 4.01 3.69 3a2cA1 ILE 74 H -0.09 0.35 -0.42 -0.55 8.25 7.54 3a2cA1 ILE 74 HA -0.04 -0.01 0.20 -0.75 4.18 3.57 3a2cA1 ILE 74 HB -0.09 0.07 0.08 -0.04 1.89 1.91 3a2cA1 ILE 74 HG12 0.16 -0.03 -0.03 -0.04 1.49 1.54 3a2cA1 ILE 74 HG13 0.05 0.02 -0.01 -0.04 1.21 1.24 3a2cA1 ILE 74 HG23 0.07 0.12 -0.12 -0.04 0.93 0.96 3a2cA1 ILE 74 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.77 3a2cA1 ASN 75 H -0.01 0.32 -0.63 -0.55 8.53 7.66 3a2cA1 ASN 75 HA 0.01 0.10 0.75 -0.75 4.76 4.87 3a2cA1 ASN 75 HB2 0.01 0.09 0.15 -0.04 2.88 3.09 3a2cA1 ASN 75 HB3 0.01 -0.06 0.18 -0.04 2.79 2.88 3a2cA1 ASN 75 HD21 0.03 -0.10 -0.02 -0.04 7.03 6.91 3a2cA1 ASN 75 HD22 0.02 -0.03 0.01 -0.04 7.74 7.69 3a2cA1 GLY 76 H -0.01 0.70 -0.19 -0.55 8.43 8.37 3a2cA1 GLY 76 HA2 -0.01 0.02 0.31 -0.51 4.01 3.82 3a2cA1 GLY 76 HA3 0.00 0.09 0.55 -0.51 4.01 4.14 3a2cA1 LYS 77 H -0.01 0.29 -0.09 -0.55 8.42 8.06 3a2cA1 LYS 77 HA 0.00 0.09 0.64 -0.75 4.32 4.30 3a2cA1 LYS 77 HB2 -0.00 0.03 -0.13 -0.04 1.87 1.72 3a2cA1 LYS 77 HB3 -0.00 -0.02 -0.24 -0.04 1.79 1.48 3a2cA1 LYS 77 HG2 0.01 0.05 -0.06 -0.04 1.46 1.42 3a2cA1 LYS 77 HG3 0.01 -0.05 -0.04 -0.04 1.46 1.33 3a2cA1 LYS 77 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.61 3a2cA1 LYS 77 HD3 0.01 0.01 0.07 -0.04 1.68 1.73 3a2cA1 LYS 77 HE2 0.02 0.03 -0.00 -0.04 2.99 2.99 3a2cA1 LYS 77 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 3a2cA1 VAL 78 H 0.00 0.15 0.18 -0.55 8.24 8.02 3a2cA1 VAL 78 HA -0.01 0.29 1.03 -0.75 4.13 4.68 3a2cA1 VAL 78 HB 0.01 -0.03 0.17 -0.04 2.12 2.22 3a2cA1 VAL 78 HG13 -0.00 0.00 -0.19 -0.04 0.97 0.74 3a2cA1 VAL 78 HG23 0.01 0.01 -0.01 -0.04 0.95 0.92 3a2cA1 LEU 79 H -0.03 0.50 0.29 -0.55 8.37 8.58 3a2cA1 LEU 79 HA -0.01 0.20 0.85 -0.75 4.35 4.63 3a2cA1 LEU 79 HB2 -0.04 -0.04 -0.04 -0.04 1.64 1.48 3a2cA1 LEU 79 HB3 -0.01 -0.02 0.09 -0.04 1.64 1.66 3a2cA1 LEU 79 HG -0.03 0.16 -0.22 -0.04 1.64 1.51 3a2cA1 LEU 79 HD13 -0.03 -0.05 0.04 -0.04 0.93 0.84 3a2cA1 LEU 79 HD23 -0.00 0.03 -0.31 -0.04 0.89 0.56 3a2cA1 GLN 80 H -0.02 0.14 0.20 -0.55 8.47 8.25 3a2cA1 GLN 80 HA -0.12 0.30 0.99 -0.75 4.36 4.78 3a2cA1 GLN 80 HB2 -0.05 0.00 0.04 -0.04 2.15 2.10 3a2cA1 GLN 80 HB3 -0.03 -0.05 0.13 -0.04 2.02 2.02 3a2cA1 GLN 80 HG2 -0.55 0.03 -0.08 -0.04 2.40 1.76 3a2cA1 GLN 80 HG3 -0.22 0.05 0.03 -0.04 2.39 2.21 3a2cA1 GLN 80 HE21 0.13 0.00 -0.03 -0.04 6.97 7.04 3a2cA1 GLN 80 HE22 0.15 -0.03 -0.04 -0.04 7.69 7.72 3a2cA1 ILE 81 H -0.26 0.82 0.39 -0.55 8.25 8.66 3a2cA1 ILE 81 HA -0.03 0.20 0.79 -0.75 4.18 4.38 3a2cA1 ILE 81 HB 0.04 -0.06 -0.10 -0.04 1.89 1.73 3a2cA1 ILE 81 HG12 -0.12 0.07 -0.38 -0.04 1.49 1.01 3a2cA1 ILE 81 HG13 -0.05 -0.01 -0.48 -0.04 1.21 0.62 3a2cA1 ILE 81 HG23 -0.05 -0.01 -0.39 -0.04 0.93 0.43 3a2cA1 ILE 81 HD13 -0.39 -0.02 -0.30 -0.04 0.88 0.13 3a2cA1 PHE 82 H 0.30 0.17 0.13 -0.55 8.34 8.39 3a2cA1 PHE 82 HA 0.25 0.32 1.05 -0.75 4.62 5.49 3a2cA1 PHE 82 HB2 0.09 -0.08 -0.03 -0.04 3.15 3.08 3a2cA1 PHE 82 HB3 0.10 0.15 -0.17 -0.04 3.06 3.09 3a2cA1 PHE 82 HD2 0.05 0.07 -0.20 -0.04 7.28 7.16 3a2cA1 PHE 82 HE2 0.02 0.01 -0.10 -0.04 7.38 7.27 3a2cA1 PHE 82 HZ 0.02 -0.01 -0.09 -0.04 7.32 7.20 3a2cA1 ASN 83 H 0.44 0.67 0.17 -0.55 8.53 9.26 3a2cA1 ASN 83 HA -0.02 0.17 0.66 -0.75 4.76 4.81 3a2cA1 ASN 83 HB2 0.28 0.08 0.05 -0.04 2.88 3.25 3a2cA1 ASN 83 HB3 0.28 -0.07 0.14 -0.04 2.79 3.10 3a2cA1 ASN 83 HD21 -0.11 0.02 0.01 -0.04 7.03 6.91 3a2cA1 ASN 83 HD22 -0.16 0.05 -0.02 -0.04 7.74 7.57 3a2cA1 LYS 84 H -0.09 0.62 0.32 -0.55 8.42 8.72 3a2cA1 LYS 84 HA 0.04 0.08 0.34 -0.75 4.32 4.04 3a2cA1 LYS 84 HB2 -0.05 0.07 0.07 -0.04 1.87 1.92 3a2cA1 LYS 84 HB3 -0.01 0.01 -0.06 -0.04 1.79 1.69 3a2cA1 LYS 84 HG2 0.03 -0.04 -0.12 -0.04 1.46 1.29 3a2cA1 LYS 84 HG3 0.02 -0.10 -0.30 -0.04 1.46 1.03 3a2cA1 LYS 84 HD2 -0.03 0.15 -0.36 -0.04 1.69 1.42 3a2cA1 LYS 84 HD3 -0.01 -0.05 -0.09 -0.04 1.68 1.49 3a2cA1 LYS 84 HE2 0.02 -0.11 -0.11 -0.04 2.99 2.75 3a2cA1 LYS 84 HE3 0.02 0.15 -0.28 -0.04 2.99 2.84 3a2cA1 ARG 85 H -0.05 0.13 -0.01 -0.55 8.46 7.98 3a2cA1 ARG 85 HA -0.00 0.09 0.41 -0.75 4.34 4.08 3a2cA1 ARG 85 HB2 -0.03 0.02 0.11 -0.04 1.90 1.96 3a2cA1 ARG 85 HB3 -0.02 -0.06 0.07 -0.04 1.80 1.75 3a2cA1 ARG 85 HG2 -0.00 -0.01 -0.03 -0.04 1.67 1.59 3a2cA1 ARG 85 HG3 0.01 0.03 -0.25 -0.04 1.67 1.42 3a2cA1 ARG 85 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 3a2cA1 ARG 85 HD3 -0.00 0.03 0.10 -0.04 3.22 3.31 3a2cA1 THR 86 H 0.05 -0.01 -0.47 -0.55 8.28 7.30 3a2cA1 THR 86 HA 0.04 0.25 0.59 -0.75 4.39 4.52 3a2cA1 THR 86 HB 0.13 -0.06 0.02 -0.04 4.32 4.36 3a2cA1 THR 86 HG23 0.08 0.00 0.00 -0.04 1.22 1.27 3a2cA1 GLN 87 H 0.09 0.47 -0.02 -0.55 8.47 8.47 3a2cA1 GLN 87 HA 0.15 0.07 0.29 -0.75 4.36 4.12 3a2cA1 GLN 87 HB2 0.04 0.01 -0.22 -0.04 2.15 1.94 3a2cA1 GLN 87 HB3 0.05 0.08 0.12 -0.04 2.02 2.23 3a2cA1 GLN 87 HG2 -0.02 -0.03 0.02 -0.04 2.40 2.33 3a2cA1 GLN 87 HG3 -0.02 -0.04 0.13 -0.04 2.39 2.42 3a2cA1 GLN 87 HE21 -0.05 -0.03 -0.03 -0.04 6.97 6.81 3a2cA1 GLN 87 HE22 -0.20 -0.03 -0.01 -0.04 7.69 7.40 3a2cA1 GLU 88 H 0.17 -0.12 -0.70 -0.55 8.60 7.39 3a2cA1 GLU 88 HA 0.10 0.13 0.60 -0.75 4.29 4.36 3a2cA1 GLU 88 HB2 0.08 0.08 0.04 -0.04 2.09 2.24 3a2cA1 GLU 88 HB3 0.20 -0.11 -0.00 -0.04 1.99 2.04 3a2cA1 GLU 88 HG2 -0.29 0.07 0.05 -0.04 2.34 2.13 3a2cA1 GLU 88 HG3 -0.07 0.01 0.10 -0.04 2.34 2.34 3a2cA1 LYS 89 H -0.12 0.14 0.21 -0.55 8.42 8.09 3a2cA1 LYS 89 HA -0.20 0.26 0.99 -0.75 4.32 4.62 3a2cA1 LYS 89 HB2 -0.78 0.05 0.06 -0.04 1.87 1.16 3a2cA1 LYS 89 HB3 0.04 -0.03 0.10 -0.04 1.79 1.86 3a2cA1 LYS 89 HG2 -0.27 0.04 -0.54 -0.04 1.46 0.65 3a2cA1 LYS 89 HG3 -0.20 -0.01 -0.05 -0.04 1.46 1.16 3a2cA1 LYS 89 HD2 -0.05 -0.01 0.07 -0.04 1.69 1.67 3a2cA1 LYS 89 HD3 -0.17 -0.03 0.05 -0.04 1.68 1.49 3a2cA1 LYS 89 HE2 -0.03 -0.00 0.02 -0.04 2.99 2.93 3a2cA1 LYS 89 HE3 -0.07 0.01 -0.05 -0.04 2.99 2.84 3a2cA1 PHE 90 H -0.22 0.68 0.42 -0.55 8.34 8.67 3a2cA1 PHE 90 HA -0.08 0.09 0.83 -0.75 4.62 4.71 3a2cA1 PHE 90 HB2 -0.13 -0.11 -0.20 -0.04 3.15 2.67 3a2cA1 PHE 90 HB3 -0.11 0.15 0.00 -0.04 3.06 3.06 3a2cA1 PHE 90 HD2 0.06 0.03 -0.33 -0.04 7.28 6.99 3a2cA1 PHE 90 HE2 0.09 -0.04 -0.15 -0.04 7.38 7.24 3a2cA1 PHE 90 HZ 0.08 -0.00 -0.10 -0.04 7.32 7.26 3a2cA1 ALA 91 H 0.11 0.76 0.20 -0.55 8.40 8.92 3a2cA1 ALA 91 HA -0.05 0.30 1.09 -0.75 4.34 4.93 3a2cA1 ALA 91 HB3 -0.00 0.00 -0.03 -0.04 1.41 1.34 3a2cA1 LEU 92 H -0.05 0.72 0.32 -0.55 8.37 8.80 3a2cA1 LEU 92 HA -0.08 0.34 1.06 -0.75 4.35 4.91 3a2cA1 LEU 92 HB2 -0.15 -0.04 -0.20 -0.04 1.64 1.21 3a2cA1 LEU 92 HB3 -0.09 -0.07 -0.01 -0.04 1.64 1.44 3a2cA1 LEU 92 HG -0.09 0.03 -0.38 -0.04 1.64 1.17 3a2cA1 LEU 92 HD13 -0.14 0.03 -0.27 -0.04 0.93 0.51 3a2cA1 LEU 92 HD23 -0.12 -0.03 -0.20 -0.04 0.89 0.50 3a2cA1 LYS 93 H -0.04 0.62 0.31 -0.55 8.42 8.76 3a2cA1 LYS 93 HA -0.03 0.22 0.69 -0.75 4.32 4.44 3a2cA1 LYS 93 HB2 -0.00 0.08 0.04 -0.04 1.87 1.95 3a2cA1 LYS 93 HB3 0.00 -0.01 -0.03 -0.04 1.79 1.70 3a2cA1 LYS 93 HG2 -0.01 0.03 0.09 -0.04 1.46 1.53 3a2cA1 LYS 93 HG3 -0.01 -0.02 -0.23 -0.04 1.46 1.16 3a2cA1 LYS 93 HD2 0.05 -0.01 -0.06 -0.04 1.69 1.63 3a2cA1 LYS 93 HD3 0.04 -0.04 -0.09 -0.04 1.68 1.55 3a2cA1 LYS 93 HE2 0.01 0.07 -0.13 -0.04 2.99 2.89 3a2cA1 LYS 93 HE3 0.02 0.06 -0.05 -0.04 2.99 2.97 3a2cA1 MET 94 H -0.04 0.32 0.10 -0.55 8.47 8.31 3a2cA1 MET 94 HA -0.04 0.20 0.98 -0.75 4.52 4.90 3a2cA1 MET 94 HB2 -0.07 0.10 -0.32 -0.04 2.15 1.82 3a2cA1 MET 94 HB3 -0.09 0.00 -0.14 -0.04 2.03 1.75 3a2cA1 MET 94 HG2 -0.10 -0.03 -0.32 -0.04 2.63 2.13 3a2cA1 MET 94 HG3 -0.09 0.03 -0.12 -0.04 2.56 2.34 3a2cA1 MET 94 HE3 -0.35 0.01 -0.14 -0.04 2.10 1.57 3a2cA1 LEU 95 H -0.02 0.79 0.37 -0.55 8.37 8.97 3a2cA1 LEU 95 HA -0.01 0.22 0.88 -0.75 4.35 4.69 3a2cA1 LEU 95 HB2 -0.00 -0.06 0.06 -0.04 1.64 1.59 3a2cA1 LEU 95 HB3 0.00 0.03 0.05 -0.04 1.64 1.69 3a2cA1 LEU 95 HG -0.00 -0.02 -0.31 -0.04 1.64 1.26 3a2cA1 LEU 95 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.85 3a2cA1 LEU 95 HD23 -0.01 0.10 0.01 -0.04 0.89 0.95 3a2cA1 GLN 96 H 0.01 0.20 0.13 -0.55 8.47 8.27 3a2cA1 GLN 96 HA 0.03 0.05 0.71 -0.75 4.36 4.39 3a2cA1 GLN 96 HB2 0.02 0.01 0.18 -0.04 2.15 2.31 3a2cA1 GLN 96 HB3 0.02 0.04 -0.03 -0.04 2.02 2.01 3a2cA1 GLN 96 HG2 0.04 0.01 0.01 -0.04 2.40 2.42 3a2cA1 GLN 96 HG3 0.04 0.02 0.01 -0.04 2.39 2.43 3a2cA1 GLN 96 HE21 0.02 -0.01 0.02 -0.04 6.97 6.96 3a2cA1 GLN 96 HE22 0.03 0.04 0.02 -0.04 7.69 7.74 3a2cA1 ASP 97 H 0.02 0.57 0.60 -0.55 8.40 9.04 3a2cA1 ASP 97 HA 0.01 -0.07 0.29 -0.75 4.63 4.11 3a2cA1 ASP 97 HB2 0.01 -0.11 -0.18 -0.04 2.71 2.39 3a2cA1 ASP 97 HB3 0.01 0.19 0.11 -0.04 2.70 2.96 3a2cA1 CYS 98 H 0.01 0.20 0.29 -0.55 8.50 8.45 3a2cA1 CYS 98 HA 0.01 0.15 0.57 -0.75 4.58 4.56 3a2cA1 CYS 98 HB2 0.01 0.03 0.15 -0.04 2.97 3.13 3a2cA1 CYS 98 HB3 0.01 0.18 -0.47 -0.04 2.97 2.65 3a2cA1 PRO 99 HA 0.01 0.08 0.13 -0.51 4.44 4.15 3a2cA1 PRO 99 HB2 0.01 0.09 0.04 -0.04 2.28 2.38 3a2cA1 PRO 99 HB3 0.01 0.06 0.13 -0.04 2.02 2.17 3a2cA1 PRO 99 HG2 0.02 0.02 0.13 -0.04 2.03 2.15 3a2cA1 PRO 99 HG3 0.01 0.10 0.11 -0.04 2.03 2.21 3a2cA1 PRO 99 HD2 0.01 0.11 0.16 -0.04 3.68 3.92 3a2cA1 PRO 99 HD3 0.01 0.18 0.24 -0.04 3.65 4.04 3a2cA1 LYS 100 H 0.02 0.13 -0.12 -0.55 8.42 7.89 3a2cA1 LYS 100 HA 0.03 0.13 0.42 -0.75 4.32 4.14 3a2cA1 LYS 100 HB2 0.02 -0.02 0.13 -0.04 1.87 1.96 3a2cA1 LYS 100 HB3 0.02 0.02 0.03 -0.04 1.79 1.82 3a2cA1 LYS 100 HG2 0.04 0.08 0.02 -0.04 1.46 1.56 3a2cA1 LYS 100 HG3 0.04 0.03 0.07 -0.04 1.46 1.56 3a2cA1 LYS 100 HD2 0.05 0.07 0.01 -0.04 1.69 1.78 3a2cA1 LYS 100 HD3 0.03 -0.07 0.02 -0.04 1.68 1.63 3a2cA1 LYS 100 HE2 0.03 -0.05 0.03 -0.04 2.99 2.96 3a2cA1 LYS 100 HE3 0.05 0.04 0.02 -0.04 2.99 3.06 3a2cA1 ALA 101 H 0.01 0.10 -0.10 -0.55 8.40 7.87 3a2cA1 ALA 101 HA 0.01 0.07 0.47 -0.75 4.34 4.13 3a2cA1 ALA 101 HB3 0.01 -0.02 0.10 -0.04 1.41 1.45 3a2cA1 ARG 102 H 0.01 0.58 -0.20 -0.55 8.46 8.30 3a2cA1 ARG 102 HA 0.00 -0.01 0.35 -0.75 4.34 3.92 3a2cA1 ARG 102 HB2 0.01 0.20 0.08 -0.04 1.90 2.16 3a2cA1 ARG 102 HB3 0.00 -0.02 -0.00 -0.04 1.80 1.74 3a2cA1 ARG 102 HG2 0.00 -0.08 -0.03 -0.04 1.67 1.53 3a2cA1 ARG 102 HG3 0.00 -0.03 -0.14 -0.04 1.67 1.46 3a2cA1 ARG 102 HD2 -0.01 0.03 -0.04 -0.04 3.22 3.15 3a2cA1 ARG 102 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 3a2cA1 ARG 103 H 0.03 0.39 -0.29 -0.55 8.46 8.03 3a2cA1 ARG 103 HA 0.04 0.01 0.49 -0.75 4.34 4.12 3a2cA1 ARG 103 HB2 0.03 0.00 0.15 -0.04 1.90 2.04 3a2cA1 ARG 103 HB3 0.04 0.17 0.22 -0.04 1.80 2.19 3a2cA1 ARG 103 HG2 0.06 0.04 -0.11 -0.04 1.67 1.61 3a2cA1 ARG 103 HG3 0.04 -0.07 0.08 -0.04 1.67 1.67 3a2cA1 ARG 103 HD2 0.04 -0.04 0.06 -0.04 3.22 3.24 3a2cA1 ARG 103 HD3 0.03 -0.07 0.03 -0.04 3.22 3.17 3a2cA1 GLU 104 H 0.04 0.50 -0.02 -0.55 8.60 8.57 3a2cA1 GLU 104 HA 0.11 0.17 0.39 -0.75 4.29 4.21 3a2cA1 GLU 104 HB2 0.04 0.05 0.10 -0.04 2.09 2.24 3a2cA1 GLU 104 HB3 0.05 0.10 0.14 -0.04 1.99 2.23 3a2cA1 GLU 104 HG2 0.15 -0.05 -0.31 -0.04 2.34 2.09 3a2cA1 GLU 104 HG3 0.13 0.10 -0.62 -0.04 2.34 1.92 3a2cA1 VAL 105 H 0.05 0.47 -0.26 -0.55 8.24 7.94 3a2cA1 VAL 105 HA 0.06 0.01 0.30 -0.75 4.13 3.73 3a2cA1 VAL 105 HB 0.01 0.10 0.07 -0.04 2.12 2.26 3a2cA1 VAL 105 HG13 -0.03 -0.01 -0.20 -0.04 0.97 0.68 3a2cA1 VAL 105 HG23 -0.00 -0.01 -0.07 -0.04 0.95 0.82 3a2cA1 GLU 106 H 0.06 0.41 -0.25 -0.55 8.60 8.28 3a2cA1 GLU 106 HA 0.13 0.01 0.48 -0.75 4.29 4.16 3a2cA1 GLU 106 HB2 0.05 0.18 0.22 -0.04 2.09 2.50 3a2cA1 GLU 106 HB3 0.08 0.02 0.02 -0.04 1.99 2.07 3a2cA1 GLU 106 HG2 0.01 -0.03 0.04 -0.04 2.34 2.31 3a2cA1 GLU 106 HG3 0.03 -0.01 0.03 -0.04 2.34 2.36 3a2cA1 LEU 107 H 0.10 0.64 0.04 -0.55 8.37 8.60 3a2cA1 LEU 107 HA 0.11 0.03 0.35 -0.75 4.35 4.09 3a2cA1 LEU 107 HB2 0.17 0.09 0.08 -0.04 1.64 1.95 3a2cA1 LEU 107 HB3 0.19 -0.06 -0.05 -0.04 1.64 1.68 3a2cA1 LEU 107 HG 0.09 0.15 0.10 -0.04 1.64 1.94 3a2cA1 LEU 107 HD13 0.08 -0.01 -0.23 -0.04 0.93 0.73 3a2cA1 LEU 107 HD23 0.07 -0.02 -0.05 -0.04 0.89 0.85 3a2cA1 HIS 108 H 0.14 0.52 -0.34 -0.55 8.41 8.18 3a2cA1 HIS 108 HA -0.78 0.01 0.31 -0.75 4.63 3.42 3a2cA1 HIS 108 HB2 -0.17 0.04 0.09 -0.04 3.26 3.18 3a2cA1 HIS 108 HB3 -0.07 0.03 0.08 -0.04 3.20 3.20 3a2cA1 HIS 108 HD2 -0.36 -0.00 -0.20 -0.04 6.97 6.37 3a2cA1 HIS 108 HE1 0.05 -0.11 -0.09 -0.04 7.75 7.56 3a2cA1 TRP 109 H 0.25 0.58 -0.06 -0.55 7.97 8.20 3a2cA1 TRP 109 HA -0.06 -0.03 0.39 -0.75 4.62 4.17 3a2cA1 TRP 109 HB2 -0.06 -0.02 0.13 -0.04 3.23 3.25 3a2cA1 TRP 109 HB3 -0.02 0.11 0.17 -0.04 3.23 3.45 3a2cA1 TRP 109 HD1 -0.00 -0.01 -0.15 -0.04 7.22 7.02 3a2cA1 TRP 109 HE1 -0.01 0.24 -0.12 -0.04 10.20 10.27 3a2cA1 TRP 109 HE3 -0.10 -0.06 -0.05 -0.04 7.59 7.35 3a2cA1 TRP 109 HZ2 -0.03 0.08 -0.08 -0.04 7.44 7.38 3a2cA1 TRP 109 HZ3 -0.07 0.09 -0.22 -0.04 7.13 6.88 3a2cA1 TRP 109 HH2 -0.04 0.02 -0.02 -0.04 7.19 7.10 3a2cA1 ARG 110 H 0.13 0.46 -0.42 -0.55 8.46 8.08 3a2cA1 ARG 110 HA -0.09 0.03 0.46 -0.75 4.34 3.99 3a2cA1 ARG 110 HB2 0.09 0.15 0.14 -0.04 1.90 2.24 3a2cA1 ARG 110 HB3 0.06 -0.02 -0.04 -0.04 1.80 1.76 3a2cA1 ARG 110 HG2 0.12 -0.03 0.02 -0.04 1.67 1.73 3a2cA1 ARG 110 HG3 0.18 0.02 0.00 -0.04 1.67 1.83 3a2cA1 ARG 110 HD2 0.06 0.05 -0.01 -0.04 3.22 3.28 3a2cA1 ARG 110 HD3 0.07 -0.03 -0.00 -0.04 3.22 3.22 3a2cA1 ALA 111 H -0.03 0.47 -0.05 -0.55 8.40 8.24 3a2cA1 ALA 111 HA 0.30 0.00 0.43 -0.75 4.34 4.32 3a2cA1 ALA 111 HB3 -0.03 -0.01 0.07 -0.04 1.41 1.40 3a2cA1 SER 112 H -0.19 0.27 -0.74 -0.55 8.46 7.26 3a2cA1 SER 112 HA -0.11 0.11 0.08 -0.75 4.49 3.81 3a2cA1 SER 112 HB2 -0.59 0.20 0.09 -0.04 3.95 3.61 3a2cA1 SER 112 HB3 -0.28 -0.12 0.09 -0.04 3.93 3.58 3a2cA1 GLN 113 H -0.18 0.24 -0.35 -0.55 8.47 7.64 3a2cA1 GLN 113 HA -0.20 -0.02 0.46 -0.75 4.36 3.85 3a2cA1 GLN 113 HB2 -0.16 -0.02 0.07 -0.04 2.15 2.00 3a2cA1 GLN 113 HB3 -0.13 -0.06 -0.01 -0.04 2.02 1.79 3a2cA1 GLN 113 HG2 -0.16 -0.05 0.06 -0.04 2.40 2.21 3a2cA1 GLN 113 HG3 -0.00 0.21 0.11 -0.04 2.39 2.67 3a2cA1 GLN 113 HE21 0.08 0.03 0.04 -0.04 6.97 7.07 3a2cA1 GLN 113 HE22 0.03 -0.00 0.04 -0.04 7.69 7.72 3a2cA1 CYS 114 H -0.56 0.19 -0.14 -0.55 8.50 7.45 3a2cA1 CYS 114 HA -0.39 0.03 0.46 -0.75 4.58 3.92 3a2cA1 CYS 114 HB2 -1.21 -0.01 0.12 -0.04 2.97 1.83 3a2cA1 CYS 114 HB3 -0.21 0.17 0.15 -0.04 2.97 3.03 3a2cA1 PRO 115 HA -0.12 0.31 0.68 -0.51 4.44 4.79 3a2cA1 PRO 115 HB2 -0.24 -0.04 0.02 -0.04 2.28 1.97 3a2cA1 PRO 115 HB3 -0.13 -0.00 0.13 -0.04 2.02 1.97 3a2cA1 PRO 115 HG2 -0.13 -0.04 0.09 -0.04 2.03 1.90 3a2cA1 PRO 115 HG3 -0.13 0.15 0.09 -0.04 2.03 2.10 3a2cA1 PRO 115 HD2 -0.16 0.01 0.20 -0.04 3.68 3.69 3a2cA1 PRO 115 HD3 -0.18 0.16 0.28 -0.04 3.65 3.86 3a2cA1 HIS 116 H -0.06 0.08 -0.24 -0.55 8.41 7.65 3a2cA1 HIS 116 HA -0.03 0.20 0.67 -0.75 4.63 4.71 3a2cA1 HIS 116 HB2 -0.03 -0.04 0.01 -0.04 3.26 3.17 3a2cA1 HIS 116 HB3 -0.03 -0.05 0.19 -0.04 3.20 3.26 3a2cA1 HIS 116 HD2 -0.04 0.40 0.17 -0.04 6.97 7.45 3a2cA1 HIS 116 HE1 -0.01 -0.02 0.02 -0.04 7.75 7.70 3a2cA1 ILE 117 H -0.01 0.37 -0.57 -0.55 8.25 7.49 3a2cA1 ILE 117 HA 0.10 0.07 0.83 -0.75 4.18 4.42 3a2cA1 ILE 117 HB 0.01 0.33 -0.02 -0.04 1.89 2.16 3a2cA1 ILE 117 HG12 0.18 -0.05 -0.10 -0.04 1.49 1.47 3a2cA1 ILE 117 HG13 0.11 -0.17 -0.20 -0.04 1.21 0.91 3a2cA1 ILE 117 HG23 0.02 0.01 -0.19 -0.04 0.93 0.74 3a2cA1 ILE 117 HD13 0.31 0.05 0.01 -0.04 0.88 1.21 3a2cA1 VAL 118 H 0.11 0.34 0.08 -0.55 8.24 8.23 3a2cA1 VAL 118 HA 0.05 0.05 0.15 -0.75 4.13 3.62 3a2cA1 VAL 118 HB 0.09 0.00 -0.10 -0.04 2.12 2.07 3a2cA1 VAL 118 HG13 0.26 -0.00 -0.05 -0.04 0.97 1.14 3a2cA1 VAL 118 HG23 0.07 -0.00 -0.15 -0.04 0.95 0.83 3a2cA1 ARG 119 H 0.03 0.04 0.13 -0.55 8.46 8.12 3a2cA1 ARG 119 HA -0.02 0.24 0.48 -0.75 4.34 4.29 3a2cA1 ARG 119 HB2 -0.01 0.05 0.13 -0.04 1.90 2.02 3a2cA1 ARG 119 HB3 0.03 -0.22 0.05 -0.04 1.80 1.63 3a2cA1 ARG 119 HG2 -0.06 0.19 -0.07 -0.04 1.67 1.69 3a2cA1 ARG 119 HG3 -0.11 0.21 0.03 -0.04 1.67 1.76 3a2cA1 ARG 119 HD2 -0.05 0.02 -0.00 -0.04 3.22 3.14 3a2cA1 ARG 119 HD3 -0.03 -0.00 0.01 -0.04 3.22 3.16 3a2cA1 ILE 120 H -0.08 0.25 0.16 -0.55 8.25 8.03 3a2cA1 ILE 120 HA -0.03 0.06 0.70 -0.75 4.18 4.15 3a2cA1 ILE 120 HB 0.14 0.06 0.08 -0.04 1.89 2.12 3a2cA1 ILE 120 HG12 -0.37 -0.05 -0.12 -0.04 1.49 0.91 3a2cA1 ILE 120 HG13 -0.72 0.10 -0.11 -0.04 1.21 0.43 3a2cA1 ILE 120 HG23 0.21 -0.01 -0.28 -0.04 0.93 0.82 3a2cA1 ILE 120 HD13 -0.29 -0.02 -0.15 -0.04 0.88 0.38 3a2cA1 VAL 121 H 0.04 0.93 0.46 -0.55 8.24 9.12 3a2cA1 VAL 121 HA 0.11 0.16 0.75 -0.75 4.13 4.40 3a2cA1 VAL 121 HB -0.07 0.00 -0.07 -0.04 2.12 1.95 3a2cA1 VAL 121 HG13 -0.12 -0.02 -0.23 -0.04 0.97 0.56 3a2cA1 VAL 121 HG23 0.26 -0.01 -0.16 -0.04 0.95 1.00 3a2cA1 ASP 122 H -0.03 0.23 0.26 -0.55 8.40 8.31 3a2cA1 ASP 122 HA -0.05 0.12 -0.23 -0.75 4.63 3.72 3a2cA1 ASP 122 HB2 -0.31 -0.05 0.13 -0.04 2.71 2.44 3a2cA1 ASP 122 HB3 -0.12 0.19 0.36 -0.04 2.70 3.08 3a2cA1 VAL 123 H -0.29 0.26 0.14 -0.55 8.24 7.79 3a2cA1 VAL 123 HA -0.06 0.26 1.03 -0.75 4.13 4.61 3a2cA1 VAL 123 HB -0.23 -0.03 0.01 -0.04 2.12 1.83 3a2cA1 VAL 123 HG13 -0.08 -0.00 -0.24 -0.04 0.97 0.61 3a2cA1 VAL 123 HG23 -0.10 0.00 -0.20 -0.04 0.95 0.61 3a2cA1 TYR 124 H 0.16 0.74 0.39 -0.55 8.29 9.03 3a2cA1 TYR 124 HA -0.05 0.30 1.13 -0.75 4.56 5.19 3a2cA1 TYR 124 HB2 -0.03 -0.12 0.11 -0.04 3.06 2.98 3a2cA1 TYR 124 HB3 -0.02 0.13 -0.09 -0.04 2.98 2.96 3a2cA1 TYR 124 HD2 -0.03 0.22 -0.16 -0.04 7.15 7.14 3a2cA1 TYR 124 HE2 0.04 -0.00 -0.20 -0.04 6.85 6.64 3a2cA1 GLU 125 H 0.03 0.66 0.21 -0.55 8.60 8.95 3a2cA1 GLU 125 HA 0.03 0.22 0.89 -0.75 4.29 4.67 3a2cA1 GLU 125 HB2 -0.01 -0.04 0.01 -0.04 2.09 2.01 3a2cA1 GLU 125 HB3 0.00 0.02 0.12 -0.04 1.99 2.09 3a2cA1 GLU 125 HG2 0.02 0.01 -0.25 -0.04 2.34 2.08 3a2cA1 GLU 125 HG3 0.01 -0.02 -0.10 -0.04 2.34 2.19 3a2cA1 ASN 126 H 0.05 0.69 0.25 -0.55 8.53 8.97 3a2cA1 ASN 126 HA 0.05 0.22 0.90 -0.75 4.76 5.18 3a2cA1 ASN 126 HB2 0.03 -0.01 -0.08 -0.04 2.88 2.78 3a2cA1 ASN 126 HB3 0.04 0.03 -0.09 -0.04 2.79 2.74 3a2cA1 ASN 126 HD21 0.14 0.47 -0.30 -0.04 7.03 7.30 3a2cA1 ASN 126 HD22 0.08 0.52 -0.11 -0.04 7.74 8.19 3a2cA1 LEU 127 H 0.04 0.15 0.14 -0.55 8.37 8.16 3a2cA1 LEU 127 HA 0.05 0.26 0.77 -0.75 4.35 4.68 3a2cA1 LEU 127 HB2 0.03 -0.03 0.18 -0.04 1.64 1.77 3a2cA1 LEU 127 HB3 0.02 -0.08 -0.01 -0.04 1.64 1.53 3a2cA1 LEU 127 HG 0.01 0.03 -0.10 -0.04 1.64 1.54 3a2cA1 LEU 127 HD13 0.02 0.03 -0.14 -0.04 0.93 0.80 3a2cA1 LEU 127 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 3a2cA1 TYR 128 H 0.12 0.65 0.18 -0.55 8.29 8.68 3a2cA1 TYR 128 HA -0.00 0.07 0.67 -0.75 4.56 4.54 3a2cA1 TYR 128 HB2 -0.01 -0.01 -0.15 -0.04 3.06 2.85 3a2cA1 TYR 128 HB3 -0.00 0.03 -0.00 -0.04 2.98 2.96 3a2cA1 TYR 128 HD2 -0.01 0.00 -0.09 -0.04 7.15 7.02 3a2cA1 TYR 128 HE2 -0.00 -0.01 -0.08 -0.04 6.85 6.72 3a2cA1 ALA 129 H -0.45 0.14 0.06 -0.55 8.40 7.61 3a2cA1 ALA 129 HA -0.28 0.04 0.32 -0.75 4.34 3.66 3a2cA1 ALA 129 HB3 -0.30 0.08 0.06 -0.04 1.41 1.20 3a2cA1 GLY 130 H -0.08 0.04 -0.24 -0.55 8.43 7.59 3a2cA1 GLY 130 HA2 -0.03 -0.02 0.29 -0.51 4.01 3.74 3a2cA1 GLY 130 HA3 -0.04 0.10 0.37 -0.51 4.01 3.93 3a2cA1 ARG 131 H -0.02 0.40 -0.84 -0.55 8.46 7.45 3a2cA1 ARG 131 HA 0.01 0.09 0.67 -0.75 4.34 4.36 3a2cA1 ARG 131 HB2 0.04 0.13 0.05 -0.04 1.90 2.08 3a2cA1 ARG 131 HB3 0.03 -0.04 0.05 -0.04 1.80 1.80 3a2cA1 ARG 131 HG2 0.01 -0.02 0.02 -0.04 1.67 1.63 3a2cA1 ARG 131 HG3 0.01 0.06 0.07 -0.04 1.67 1.78 3a2cA1 ARG 131 HD2 0.02 -0.01 0.05 -0.04 3.22 3.24 3a2cA1 ARG 131 HD3 0.01 -0.01 0.04 -0.04 3.22 3.22 3a2cA1 LYS 132 H 0.02 0.18 0.17 -0.55 8.42 8.25 3a2cA1 LYS 132 HA 0.03 0.15 0.79 -0.75 4.32 4.54 3a2cA1 LYS 132 HB2 0.01 0.02 0.04 -0.04 1.87 1.90 3a2cA1 LYS 132 HB3 0.02 0.02 0.22 -0.04 1.79 2.00 3a2cA1 LYS 132 HG2 0.01 -0.05 -0.12 -0.04 1.46 1.27 3a2cA1 LYS 132 HG3 0.02 0.05 -0.11 -0.04 1.46 1.38 3a2cA1 LYS 132 HD2 0.01 0.01 -0.09 -0.04 1.69 1.58 3a2cA1 LYS 132 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 3a2cA1 LYS 132 HE2 0.00 0.00 -0.03 -0.04 2.99 2.92 3a2cA1 LYS 132 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 3a2cA1 CYS 133 H 0.05 0.73 0.38 -0.55 8.50 9.11 3a2cA1 CYS 133 HA 0.03 -0.16 1.35 -0.75 4.58 5.04 3a2cA1 CYS 133 HB2 0.02 0.28 0.03 -0.04 2.97 3.26 3a2cA1 CYS 133 HB3 0.06 -0.05 -0.14 -0.04 2.97 2.80 3a2cA1 LEU 134 H 0.01 0.76 0.32 -0.55 8.37 8.91 3a2cA1 LEU 134 HA 0.02 0.30 0.97 -0.75 4.35 4.88 3a2cA1 LEU 134 HB2 0.00 -0.05 0.04 -0.04 1.64 1.59 3a2cA1 LEU 134 HB3 -0.00 -0.02 -0.03 -0.04 1.64 1.55 3a2cA1 LEU 134 HG -0.02 0.02 -0.12 -0.04 1.64 1.48 3a2cA1 LEU 134 HD13 -0.01 0.05 -0.09 -0.04 0.93 0.84 3a2cA1 LEU 134 HD23 -0.01 -0.02 -0.17 -0.04 0.89 0.66 3a2cA1 LEU 135 H 0.05 0.75 0.35 -0.55 8.37 8.97 3a2cA1 LEU 135 HA -0.02 0.21 1.00 -0.75 4.35 4.78 3a2cA1 LEU 135 HB2 0.06 -0.05 0.16 -0.04 1.64 1.77 3a2cA1 LEU 135 HB3 -0.05 0.00 -0.06 -0.04 1.64 1.48 3a2cA1 LEU 135 HG -0.07 0.05 -0.19 -0.04 1.64 1.38 3a2cA1 LEU 135 HD13 -0.00 -0.02 -0.27 -0.04 0.93 0.60 3a2cA1 LEU 135 HD23 -0.13 -0.03 -0.12 -0.04 0.89 0.57 3a2cA1 ILE 136 H -0.02 0.76 0.33 -0.55 8.25 8.76 3a2cA1 ILE 136 HA -0.02 0.12 0.89 -0.75 4.18 4.42 3a2cA1 ILE 136 HB -0.03 -0.02 0.17 -0.04 1.89 1.98 3a2cA1 ILE 136 HG12 -0.03 -0.00 -0.13 -0.04 1.49 1.28 3a2cA1 ILE 136 HG13 -0.02 -0.06 -0.22 -0.04 1.21 0.88 3a2cA1 ILE 136 HG23 -0.09 -0.00 -0.22 -0.04 0.93 0.58 3a2cA1 ILE 136 HD13 -0.00 0.00 -0.12 -0.04 0.88 0.72 3a2cA1 VAL 137 H -0.02 0.76 0.42 -0.55 8.24 8.84 3a2cA1 VAL 137 HA -0.11 0.29 1.06 -0.75 4.13 4.62 3a2cA1 VAL 137 HB -0.12 -0.22 0.23 -0.04 2.12 1.97 3a2cA1 VAL 137 HG13 -0.48 0.01 -0.16 -0.04 0.97 0.29 3a2cA1 VAL 137 HG23 -0.19 0.01 -0.11 -0.04 0.95 0.62 3a2cA1 MET 138 H -0.00 0.68 0.32 -0.55 8.47 8.92 3a2cA1 MET 138 HA 0.05 0.12 1.20 -0.75 4.52 5.13 3a2cA1 MET 138 HB2 0.04 -0.01 -0.05 -0.04 2.15 2.09 3a2cA1 MET 138 HB3 0.05 0.16 -0.03 -0.04 2.03 2.17 3a2cA1 MET 138 HG2 -0.08 0.02 -0.29 -0.04 2.63 2.25 3a2cA1 MET 138 HG3 -0.03 -0.15 -0.49 -0.04 2.56 1.84 3a2cA1 MET 138 HE3 0.06 -0.03 -0.12 -0.04 2.10 1.98 3a2cA1 GLU 139 H 0.11 0.51 0.22 -0.55 8.60 8.90 3a2cA1 GLU 139 HA 0.12 0.01 0.59 -0.75 4.29 4.26 3a2cA1 GLU 139 HB2 0.01 0.04 0.07 -0.04 2.09 2.17 3a2cA1 GLU 139 HB3 0.07 0.04 0.16 -0.04 1.99 2.23 3a2cA1 GLU 139 HG2 0.05 -0.00 0.18 -0.04 2.34 2.53 3a2cA1 GLU 139 HG3 0.03 0.00 -0.22 -0.04 2.34 2.11 3a2cA1 CYS 140 H -0.11 0.18 0.22 -0.55 8.50 8.24 3a2cA1 CYS 140 HA -0.01 0.09 0.58 -0.75 4.58 4.49 3a2cA1 CYS 140 HB2 -0.10 -0.12 -0.18 -0.04 2.97 2.53 3a2cA1 CYS 140 HB3 -0.13 0.04 0.05 -0.04 2.97 2.88 3a2cA1 LEU 141 H 0.00 0.16 0.03 -0.55 8.37 8.02 3a2cA1 LEU 141 HA 0.01 0.20 0.79 -0.75 4.35 4.60 3a2cA1 LEU 141 HB2 0.02 -0.06 0.08 -0.04 1.64 1.64 3a2cA1 LEU 141 HB3 0.02 0.09 -0.27 -0.04 1.64 1.44 3a2cA1 LEU 141 HG 0.03 0.04 -0.17 -0.04 1.64 1.50 3a2cA1 LEU 141 HD13 0.02 0.02 -0.20 -0.04 0.93 0.72 3a2cA1 LEU 141 HD23 0.02 0.01 -0.30 -0.04 0.89 0.58 3a2cA1 ASP 142 H 0.01 0.70 0.25 -0.55 8.40 8.81 3a2cA1 ASP 142 HA 0.01 0.07 0.36 -0.75 4.63 4.33 3a2cA1 ASP 142 HB2 -0.00 0.13 0.14 -0.04 2.71 2.93 3a2cA1 ASP 142 HB3 0.01 -0.08 0.05 -0.04 2.70 2.64 3a2cA1 GLY 143 H 0.07 0.72 -0.52 -0.55 8.43 8.15 3a2cA1 GLY 143 HA2 0.04 -0.06 -0.04 -0.51 4.01 3.44 3a2cA1 GLY 143 HA3 0.13 0.02 -0.11 -0.51 4.01 3.54 3a2cA1 GLY 144 H 0.07 0.13 -0.41 -0.55 8.43 7.67 3a2cA1 GLY 144 HA2 0.05 -0.01 0.27 -0.51 4.01 3.81 3a2cA1 GLY 144 HA3 0.08 0.22 0.67 -0.51 4.01 4.47 3a2cA1 GLU 145 H 0.05 0.09 0.11 -0.55 8.60 8.31 3a2cA1 GLU 145 HA 0.00 0.27 0.66 -0.75 4.29 4.46 3a2cA1 GLU 145 HB2 0.05 -0.00 0.16 -0.04 2.09 2.25 3a2cA1 GLU 145 HB3 0.05 -0.21 -0.04 -0.04 1.99 1.75 3a2cA1 GLU 145 HG2 0.01 0.05 -0.05 -0.04 2.34 2.30 3a2cA1 GLU 145 HG3 0.01 0.12 0.04 -0.04 2.34 2.46 3a2cA1 LEU 146 H -0.12 0.81 0.36 -0.55 8.37 8.88 3a2cA1 LEU 146 HA 0.03 0.07 0.25 -0.75 4.35 3.95 3a2cA1 LEU 146 HB2 -0.30 0.04 0.05 -0.04 1.64 1.39 3a2cA1 LEU 146 HB3 -0.40 -0.03 0.19 -0.04 1.64 1.36 3a2cA1 LEU 146 HG -0.68 -0.01 -0.46 -0.04 1.64 0.45 3a2cA1 LEU 146 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.86 3a2cA1 LEU 146 HD23 -0.50 -0.00 -0.09 -0.04 0.89 0.26 3a2cA1 PHE 147 H -0.04 0.09 -0.21 -0.55 8.34 7.63 3a2cA1 PHE 147 HA -0.01 0.12 0.39 -0.75 4.62 4.36 3a2cA1 PHE 147 HB2 0.01 -0.03 -0.01 -0.04 3.15 3.08 3a2cA1 PHE 147 HB3 -0.01 0.09 -0.02 -0.04 3.06 3.07 3a2cA1 PHE 147 HD2 -0.01 -0.01 -0.07 -0.04 7.28 7.15 3a2cA1 PHE 147 HE2 0.03 0.00 -0.07 -0.04 7.38 7.30 3a2cA1 PHE 147 HZ 0.05 0.09 -0.02 -0.04 7.32 7.39 3a2cA1 SER 148 H 0.11 0.14 -0.29 -0.55 8.46 7.87 3a2cA1 SER 148 HA 0.07 0.13 0.61 -0.75 4.49 4.55 3a2cA1 SER 148 HB2 0.05 0.06 -0.05 -0.04 3.95 3.96 3a2cA1 SER 148 HB3 0.06 0.01 0.07 -0.04 3.93 4.03 3a2cA1 ARG 149 H 0.10 0.43 -0.25 -0.55 8.46 8.19 3a2cA1 ARG 149 HA 0.01 0.10 0.46 -0.75 4.34 4.16 3a2cA1 ARG 149 HB2 0.11 0.10 0.07 -0.04 1.90 2.15 3a2cA1 ARG 149 HB3 -0.06 -0.00 -0.08 -0.04 1.80 1.61 3a2cA1 ARG 149 HG2 0.07 -0.08 -0.06 -0.04 1.67 1.56 3a2cA1 ARG 149 HG3 0.21 -0.01 -0.15 -0.04 1.67 1.68 3a2cA1 ARG 149 HD2 -0.09 -0.04 0.01 -0.04 3.22 3.05 3a2cA1 ARG 149 HD3 -0.10 0.21 0.03 -0.04 3.22 3.32 3a2cA1 ILE 150 H 0.06 0.29 -0.13 -0.55 8.25 7.93 3a2cA1 ILE 150 HA -0.07 0.04 0.17 -0.75 4.18 3.57 3a2cA1 ILE 150 HB -0.03 0.05 0.01 -0.04 1.89 1.88 3a2cA1 ILE 150 HG12 -0.01 -0.03 -0.03 -0.04 1.49 1.38 3a2cA1 ILE 150 HG13 0.08 0.11 0.06 -0.04 1.21 1.42 3a2cA1 ILE 150 HG23 -0.85 -0.02 -0.11 -0.04 0.93 -0.08 3a2cA1 ILE 150 HD13 0.08 -0.02 -0.08 -0.04 0.88 0.83 3a2cA1 GLN 151 H 0.01 0.18 -0.79 -0.55 8.47 7.33 3a2cA1 GLN 151 HA -0.06 0.01 0.35 -0.75 4.36 3.91 3a2cA1 GLN 151 HB2 0.01 0.16 0.10 -0.04 2.15 2.38 3a2cA1 GLN 151 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 3a2cA1 GLN 151 HG2 -0.01 -0.04 -0.16 -0.04 2.40 2.15 3a2cA1 GLN 151 HG3 -0.03 -0.03 -0.15 -0.04 2.39 2.14 3a2cA1 GLN 151 HE21 0.02 -0.06 -0.04 -0.04 6.97 6.85 3a2cA1 GLN 151 HE22 0.02 0.00 -0.03 -0.04 7.69 7.64 3a2cA1 ASP 152 H -0.00 0.46 -0.24 -0.55 8.40 8.07 3a2cA1 ASP 152 HA -0.01 0.05 0.62 -0.75 4.63 4.54 3a2cA1 ASP 152 HB2 -0.00 0.07 0.21 -0.04 2.71 2.95 3a2cA1 ASP 152 HB3 -0.00 -0.07 0.17 -0.04 2.70 2.75 3a2cA1 ARG 153 H -0.02 0.26 -0.65 -0.55 8.46 7.50 3a2cA1 ARG 153 HA -0.01 0.14 0.74 -0.75 4.34 4.46 3a2cA1 ARG 153 HB2 -0.01 0.01 -0.05 -0.04 1.90 1.81 3a2cA1 ARG 153 HB3 -0.03 0.11 0.12 -0.04 1.80 1.95 3a2cA1 ARG 153 HG2 0.05 -0.03 -0.12 -0.04 1.67 1.52 3a2cA1 ARG 153 HG3 0.02 -0.14 -0.44 -0.04 1.67 1.07 3a2cA1 ARG 153 HD2 0.06 -0.01 -0.14 -0.04 3.22 3.08 3a2cA1 ARG 153 HD3 0.02 -0.01 -0.05 -0.04 3.22 3.14 3a2cA1 GLY 154 H -0.02 0.11 0.07 -0.55 8.43 8.05 3a2cA1 GLY 154 HA2 -0.00 0.01 0.19 -0.51 4.01 3.70 3a2cA1 GLY 154 HA3 -0.01 0.02 0.32 -0.51 4.01 3.83 3a2cA1 ASP 155 H -0.01 0.10 0.06 -0.55 8.40 8.01 3a2cA1 ASP 155 HA -0.01 0.03 0.30 -0.75 4.63 4.20 3a2cA1 ASP 155 HB2 -0.01 -0.00 0.18 -0.04 2.71 2.83 3a2cA1 ASP 155 HB3 -0.01 0.02 0.06 -0.04 2.70 2.72 3a2cA1 GLN 156 H 0.00 0.23 -0.19 -0.55 8.47 7.97 3a2cA1 GLN 156 HA 0.00 0.04 0.67 -0.75 4.36 4.32 3a2cA1 GLN 156 HB2 0.02 0.07 -0.04 -0.04 2.15 2.16 3a2cA1 GLN 156 HB3 0.01 0.02 0.05 -0.04 2.02 2.07 3a2cA1 GLN 156 HG2 0.00 0.01 0.00 -0.04 2.40 2.38 3a2cA1 GLN 156 HG3 -0.00 -0.05 -0.00 -0.04 2.39 2.30 3a2cA1 GLN 156 HE21 -0.00 0.13 -0.02 -0.04 6.97 7.04 3a2cA1 GLN 156 HE22 -0.00 -0.07 -0.02 -0.04 7.69 7.56 3a2cA1 ALA 157 H 0.00 0.06 0.12 -0.55 8.40 8.03 3a2cA1 ALA 157 HA 0.02 0.08 0.42 -0.75 4.34 4.11 3a2cA1 ALA 157 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 3a2cA1 PHE 158 H 0.12 0.21 0.15 -0.55 8.34 8.27 3a2cA1 PHE 158 HA -0.02 0.13 0.60 -0.75 4.62 4.57 3a2cA1 PHE 158 HB2 -0.01 0.14 0.02 -0.04 3.15 3.25 3a2cA1 PHE 158 HB3 -0.02 -0.08 0.19 -0.04 3.06 3.10 3a2cA1 PHE 158 HD2 -0.01 -0.03 -0.02 -0.04 7.28 7.17 3a2cA1 PHE 158 HE2 0.04 0.20 -0.04 -0.04 7.38 7.54 3a2cA1 PHE 158 HZ 0.10 -0.01 -0.08 -0.04 7.32 7.28 3a2cA1 THR 159 H -0.38 0.13 0.06 -0.55 8.28 7.54 3a2cA1 THR 159 HA -0.13 0.32 0.52 -0.75 4.39 4.35 3a2cA1 THR 159 HB -0.11 -0.06 -0.23 -0.04 4.32 3.89 3a2cA1 THR 159 HG23 -0.08 0.03 -0.19 -0.04 1.22 0.94 3a2cA1 GLU 160 H -0.08 0.60 0.22 -0.55 8.60 8.79 3a2cA1 GLU 160 HA 0.01 0.08 0.48 -0.75 4.29 4.10 3a2cA1 GLU 160 HB2 0.03 0.08 0.22 -0.04 2.09 2.38 3a2cA1 GLU 160 HB3 0.05 0.17 0.07 -0.04 1.99 2.24 3a2cA1 GLU 160 HG2 0.55 -0.02 0.06 -0.04 2.34 2.89 3a2cA1 GLU 160 HG3 0.16 0.06 0.10 -0.04 2.34 2.62 3a2cA1 ARG 161 H -0.14 0.13 -0.18 -0.55 8.46 7.71 3a2cA1 ARG 161 HA -0.32 0.12 0.38 -0.75 4.34 3.76 3a2cA1 ARG 161 HB2 -0.14 0.36 -0.09 -0.04 1.90 1.99 3a2cA1 ARG 161 HB3 -0.15 -0.15 -0.00 -0.04 1.80 1.46 3a2cA1 ARG 161 HG2 -0.14 -0.07 -0.16 -0.04 1.67 1.26 3a2cA1 ARG 161 HG3 -0.21 -0.08 -0.02 -0.04 1.67 1.32 3a2cA1 ARG 161 HD2 -0.15 0.02 -0.30 -0.04 3.22 2.75 3a2cA1 ARG 161 HD3 -0.13 0.56 0.09 -0.04 3.22 3.70 3a2cA1 GLU 162 H -0.28 0.12 -0.22 -0.55 8.60 7.67 3a2cA1 GLU 162 HA -0.18 0.09 0.58 -0.75 4.29 4.03 3a2cA1 GLU 162 HB2 -0.24 -0.05 0.09 -0.04 2.09 1.85 3a2cA1 GLU 162 HB3 -0.64 0.09 0.07 -0.04 1.99 1.47 3a2cA1 GLU 162 HG2 -0.08 -0.01 -0.13 -0.04 2.34 2.08 3a2cA1 GLU 162 HG3 -0.07 0.01 0.05 -0.04 2.34 2.29 3a2cA1 ALA 163 H -0.32 0.40 -0.23 -0.55 8.40 7.71 3a2cA1 ALA 163 HA 0.07 0.01 0.38 -0.75 4.34 4.05 3a2cA1 ALA 163 HB3 0.14 0.06 0.03 -0.04 1.41 1.60 3a2cA1 SER 164 H -0.43 0.55 -0.14 -0.55 8.46 7.90 3a2cA1 SER 164 HA -0.97 -0.02 0.40 -0.75 4.49 3.15 3a2cA1 SER 164 HB2 -1.55 0.01 0.12 -0.04 3.95 2.49 3a2cA1 SER 164 HB3 -0.68 0.09 0.13 -0.04 3.93 3.43 3a2cA1 GLU 165 H -0.25 0.39 -0.24 -0.55 8.60 7.96 3a2cA1 GLU 165 HA -0.14 0.06 0.32 -0.75 4.29 3.78 3a2cA1 GLU 165 HB2 -0.09 0.08 0.16 -0.04 2.09 2.20 3a2cA1 GLU 165 HB3 -0.06 -0.03 0.03 -0.04 1.99 1.88 3a2cA1 GLU 165 HG2 -0.14 -0.05 0.04 -0.04 2.34 2.15 3a2cA1 GLU 165 HG3 -0.19 0.42 0.17 -0.04 2.34 2.70 3a2cA1 ILE 166 H -0.04 0.57 -0.15 -0.55 8.25 8.08 3a2cA1 ILE 166 HA 0.03 0.02 0.46 -0.75 4.18 3.94 3a2cA1 ILE 166 HB 0.10 0.13 0.15 -0.04 1.89 2.23 3a2cA1 ILE 166 HG12 0.15 -0.04 0.01 -0.04 1.49 1.56 3a2cA1 ILE 166 HG13 0.08 0.16 0.06 -0.04 1.21 1.47 3a2cA1 ILE 166 HG23 0.06 -0.03 -0.16 -0.04 0.93 0.76 3a2cA1 ILE 166 HD13 0.30 -0.02 -0.08 -0.04 0.88 1.04 3a2cA1 MET 167 H 0.07 0.68 -0.11 -0.55 8.47 8.56 3a2cA1 MET 167 HA 0.13 -0.06 0.35 -0.75 4.52 4.19 3a2cA1 MET 167 HB2 0.25 0.16 0.14 -0.04 2.15 2.66 3a2cA1 MET 167 HB3 0.42 -0.08 -0.02 -0.04 2.03 2.31 3a2cA1 MET 167 HG2 0.30 0.20 0.04 -0.04 2.63 3.13 3a2cA1 MET 167 HG3 0.45 -0.04 -0.03 -0.04 2.56 2.89 3a2cA1 MET 167 HE3 0.25 0.04 0.03 -0.04 2.10 2.38 3a2cA1 LYS 168 H -0.01 0.55 -0.35 -0.55 8.42 8.05 3a2cA1 LYS 168 HA 0.13 -0.01 0.51 -0.75 4.32 4.19 3a2cA1 LYS 168 HB2 -0.06 0.06 0.08 -0.04 1.87 1.91 3a2cA1 LYS 168 HB3 -0.06 0.15 0.12 -0.04 1.79 1.97 3a2cA1 LYS 168 HG2 -0.03 -0.03 -0.22 -0.04 1.46 1.13 3a2cA1 LYS 168 HG3 0.01 -0.09 0.05 -0.04 1.46 1.39 3a2cA1 LYS 168 HD2 -0.05 0.16 -0.03 -0.04 1.69 1.73 3a2cA1 LYS 168 HD3 -0.05 -0.01 0.02 -0.04 1.68 1.60 3a2cA1 LYS 168 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.89 3a2cA1 LYS 168 HE3 0.00 -0.05 -0.00 -0.04 2.99 2.90 3a2cA1 SER 169 H -0.04 0.43 -0.40 -0.55 8.46 7.91 3a2cA1 SER 169 HA -0.33 0.05 0.45 -0.75 4.49 3.90 3a2cA1 SER 169 HB2 -0.04 0.16 0.24 -0.04 3.95 4.26 3a2cA1 SER 169 HB3 -0.10 0.01 0.17 -0.04 3.93 3.98 3a2cA1 ILE 170 H -0.08 0.44 0.02 -0.55 8.25 8.08 3a2cA1 ILE 170 HA -0.14 0.09 0.53 -0.75 4.18 3.90 3a2cA1 ILE 170 HB -0.04 0.09 0.09 -0.04 1.89 1.99 3a2cA1 ILE 170 HG12 -0.12 -0.01 -0.05 -0.04 1.49 1.26 3a2cA1 ILE 170 HG13 -0.09 0.06 0.02 -0.04 1.21 1.16 3a2cA1 ILE 170 HG23 -0.12 -0.02 -0.12 -0.04 0.93 0.62 3a2cA1 ILE 170 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.66 3a2cA1 GLY 171 H 0.03 0.55 -0.22 -0.55 8.43 8.25 3a2cA1 GLY 171 HA2 -0.14 -0.08 0.34 -0.51 4.01 3.62 3a2cA1 GLY 171 HA3 0.14 0.14 0.27 -0.51 4.01 4.06 3a2cA1 GLU 172 H -0.12 0.35 -0.70 -0.55 8.60 7.58 3a2cA1 GLU 172 HA 0.02 0.01 0.54 -0.75 4.29 4.11 3a2cA1 GLU 172 HB2 -0.22 0.24 0.24 -0.04 2.09 2.31 3a2cA1 GLU 172 HB3 -0.23 0.02 0.07 -0.04 1.99 1.81 3a2cA1 GLU 172 HG2 0.18 -0.04 0.03 -0.04 2.34 2.47 3a2cA1 GLU 172 HG3 0.07 -0.07 0.10 -0.04 2.34 2.39 3a2cA1 ALA 173 H -0.12 0.42 -0.09 -0.55 8.40 8.06 3a2cA1 ALA 173 HA 0.10 0.02 0.46 -0.75 4.34 4.17 3a2cA1 ALA 173 HB3 -0.02 0.05 0.12 -0.04 1.41 1.52 3a2cA1 ILE 174 H -0.11 0.50 -0.04 -0.55 8.25 8.05 3a2cA1 ILE 174 HA -0.17 -0.01 0.36 -0.75 4.18 3.61 3a2cA1 ILE 174 HB -0.26 0.07 0.10 -0.04 1.89 1.77 3a2cA1 ILE 174 HG12 -0.18 0.22 -0.03 -0.04 1.49 1.45 3a2cA1 ILE 174 HG13 -0.22 0.02 -0.03 -0.04 1.21 0.94 3a2cA1 ILE 174 HG23 -0.68 -0.03 -0.02 -0.04 0.93 0.16 3a2cA1 ILE 174 HD13 -0.17 -0.03 -0.02 -0.04 0.88 0.62 3a2cA1 GLN 175 H -0.06 0.77 -0.12 -0.55 8.47 8.51 3a2cA1 GLN 175 HA -0.05 -0.13 0.31 -0.75 4.36 3.74 3a2cA1 GLN 175 HB2 0.04 0.00 0.12 -0.04 2.15 2.26 3a2cA1 GLN 175 HB3 0.05 0.14 0.17 -0.04 2.02 2.34 3a2cA1 GLN 175 HG2 0.08 0.05 -0.24 -0.04 2.40 2.25 3a2cA1 GLN 175 HG3 0.05 -0.13 0.00 -0.04 2.39 2.27 3a2cA1 GLN 175 HE21 0.06 0.02 -0.02 -0.04 6.97 6.99 3a2cA1 GLN 175 HE22 0.06 -0.08 -0.04 -0.04 7.69 7.60 3a2cA1 TYR 176 H 0.14 0.43 -0.47 -0.55 8.29 7.84 3a2cA1 TYR 176 HA 0.03 0.03 0.41 -0.75 4.56 4.28 3a2cA1 TYR 176 HB2 0.03 0.01 0.13 -0.04 3.06 3.19 3a2cA1 TYR 176 HB3 0.03 0.13 0.17 -0.04 2.98 3.27 3a2cA1 TYR 176 HD2 0.03 0.01 -0.02 -0.04 7.15 7.14 3a2cA1 TYR 176 HE2 0.00 0.05 0.03 -0.04 6.85 6.90 3a2cA1 LEU 177 H 0.07 0.42 -0.06 -0.55 8.37 8.26 3a2cA1 LEU 177 HA -0.02 0.06 0.41 -0.75 4.35 4.04 3a2cA1 LEU 177 HB2 0.06 -0.03 0.27 -0.04 1.64 1.90 3a2cA1 LEU 177 HB3 0.16 0.03 -0.00 -0.04 1.64 1.79 3a2cA1 LEU 177 HG 0.18 0.28 0.08 -0.04 1.64 2.14 3a2cA1 LEU 177 HD13 0.11 -0.05 -0.10 -0.04 0.93 0.85 3a2cA1 LEU 177 HD23 0.33 -0.00 -0.04 -0.04 0.89 1.13 3a2cA1 HIS 178 H 0.06 0.54 0.14 -0.55 8.41 8.60 3a2cA1 HIS 178 HA -0.04 0.01 0.37 -0.75 4.63 4.22 3a2cA1 HIS 178 HB2 -0.01 0.10 0.09 -0.04 3.26 3.40 3a2cA1 HIS 178 HB3 -0.02 -0.07 0.07 -0.04 3.20 3.14 3a2cA1 HIS 178 HD2 -0.01 0.26 0.22 -0.04 6.97 7.40 3a2cA1 HIS 178 HE1 -0.01 0.23 0.12 -0.04 7.75 8.05 3a2cA1 SER 179 H -0.01 0.39 -0.63 -0.55 8.46 7.67 3a2cA1 SER 179 HA -0.00 -0.01 0.48 -0.75 4.49 4.21 3a2cA1 SER 179 HB2 -0.01 -0.10 0.14 -0.04 3.95 3.94 3a2cA1 SER 179 HB3 -0.00 0.17 0.16 -0.04 3.93 4.21 3a2cA1 ILE 180 H -0.14 0.68 -0.14 -0.55 8.25 8.10 3a2cA1 ILE 180 HA -0.07 0.18 0.93 -0.75 4.18 4.46 3a2cA1 ILE 180 HB -0.08 -0.09 0.20 -0.04 1.89 1.88 3a2cA1 ILE 180 HG12 -0.42 0.33 0.21 -0.04 1.49 1.56 3a2cA1 ILE 180 HG13 -0.10 -0.10 -0.06 -0.04 1.21 0.90 3a2cA1 ILE 180 HG23 -0.21 -0.00 -0.03 -0.04 0.93 0.65 3a2cA1 ILE 180 HD13 -0.16 -0.04 -0.08 -0.04 0.88 0.56 3a2cA1 ASN 181 H -0.03 0.38 -0.28 -0.55 8.53 8.05 3a2cA1 ASN 181 HA -0.05 0.05 0.33 -0.75 4.76 4.33 3a2cA1 ASN 181 HB2 -0.02 0.27 -0.35 -0.04 2.88 2.74 3a2cA1 ASN 181 HB3 -0.04 -0.32 0.28 -0.04 2.79 2.67 3a2cA1 ASN 181 HD21 -0.04 0.03 -0.01 -0.04 7.03 6.96 3a2cA1 ASN 181 HD22 -0.08 -0.11 0.02 -0.04 7.74 7.53 3a2cA1 ILE 182 H 0.02 0.42 -0.23 -0.55 8.25 7.91 3a2cA1 ILE 182 HA 0.02 0.28 0.95 -0.75 4.18 4.67 3a2cA1 ILE 182 HB 0.11 -0.04 -0.04 -0.04 1.89 1.88 3a2cA1 ILE 182 HG12 0.07 -0.04 -0.11 -0.04 1.49 1.37 3a2cA1 ILE 182 HG13 0.03 0.11 -0.40 -0.04 1.21 0.91 3a2cA1 ILE 182 HG23 0.16 -0.03 -0.34 -0.04 0.93 0.68 3a2cA1 ILE 182 HD13 0.10 0.00 -0.06 -0.04 0.88 0.88 3a2cA1 ALA 183 H -0.00 0.78 0.20 -0.55 8.40 8.84 3a2cA1 ALA 183 HA 0.12 0.09 0.82 -0.75 4.34 4.62 3a2cA1 ALA 183 HB3 -0.07 0.01 -0.10 -0.04 1.41 1.21 3a2cA1 HIS 184 H 0.19 0.11 0.06 -0.55 8.41 8.23 3a2cA1 HIS 184 HA -0.14 0.13 0.35 -0.75 4.63 4.21 3a2cA1 HIS 184 HB2 -0.17 0.08 0.03 -0.04 3.26 3.15 3a2cA1 HIS 184 HB3 -0.09 -0.13 0.10 -0.04 3.20 3.04 3a2cA1 HIS 184 HD2 -1.61 0.00 -0.17 -0.04 6.97 5.14 3a2cA1 HIS 184 HE1 -0.12 0.21 -0.13 -0.04 7.75 7.67 3a2cA1 ARG 185 H 0.13 0.02 -0.02 -0.55 8.46 8.04 3a2cA1 ARG 185 HA 0.06 -0.01 0.22 -0.75 4.34 3.86 3a2cA1 ARG 185 HB2 0.02 0.37 -0.16 -0.04 1.90 2.10 3a2cA1 ARG 185 HB3 -0.03 -0.01 0.10 -0.04 1.80 1.82 3a2cA1 ARG 185 HG2 0.01 -0.09 -0.19 -0.04 1.67 1.36 3a2cA1 ARG 185 HG3 0.00 0.11 -0.53 -0.04 1.67 1.21 3a2cA1 ARG 185 HD2 -0.04 -0.01 -0.01 -0.04 3.22 3.12 3a2cA1 ARG 185 HD3 -0.03 -0.13 -0.04 -0.04 3.22 2.98 3a2cA1 ASP 186 H 0.42 0.02 -0.60 -0.55 8.40 7.69 3a2cA1 ASP 186 HA 0.17 0.19 0.53 -0.75 4.63 4.76 3a2cA1 ASP 186 HB2 0.39 0.04 -0.23 -0.04 2.71 2.87 3a2cA1 ASP 186 HB3 0.13 0.10 0.06 -0.04 2.70 2.95 3a2cA1 VAL 187 H 0.16 0.07 -0.12 -0.55 8.24 7.80 3a2cA1 VAL 187 HA -0.11 0.17 0.58 -0.75 4.13 4.02 3a2cA1 VAL 187 HB -0.00 -0.02 0.17 -0.04 2.12 2.23 3a2cA1 VAL 187 HG13 -0.11 0.02 -0.14 -0.04 0.97 0.70 3a2cA1 VAL 187 HG23 -0.22 -0.03 0.01 -0.04 0.95 0.67 3a2cA1 LYS 188 H 0.03 0.38 0.20 -0.55 8.42 8.48 3a2cA1 LYS 188 HA 0.06 0.21 0.60 -0.75 4.32 4.43 3a2cA1 LYS 188 HB2 0.09 -0.06 0.07 -0.04 1.87 1.92 3a2cA1 LYS 188 HB3 0.10 0.09 -0.03 -0.04 1.79 1.90 3a2cA1 LYS 188 HG2 0.11 0.04 -0.13 -0.04 1.46 1.44 3a2cA1 LYS 188 HG3 0.11 0.17 -0.27 -0.04 1.46 1.42 3a2cA1 LYS 188 HD2 0.08 0.11 -0.06 -0.04 1.69 1.79 3a2cA1 LYS 188 HD3 0.07 -0.29 -0.22 -0.04 1.68 1.19 3a2cA1 LYS 188 HE2 0.08 -0.03 -0.07 -0.04 2.99 2.93 3a2cA1 LYS 188 HE3 0.09 0.02 -0.04 -0.04 2.99 3.02 3a2cA1 PRO 189 HA -0.12 0.09 0.35 -0.51 4.44 4.25 3a2cA1 PRO 189 HB2 0.15 0.04 0.06 -0.04 2.28 2.49 3a2cA1 PRO 189 HB3 0.12 -0.00 0.07 -0.04 2.02 2.16 3a2cA1 PRO 189 HG2 0.29 0.11 0.05 -0.04 2.03 2.44 3a2cA1 PRO 189 HG3 0.32 0.07 0.05 -0.04 2.03 2.43 3a2cA1 PRO 189 HD2 0.12 0.12 0.17 -0.04 3.68 4.04 3a2cA1 PRO 189 HD3 0.11 0.19 0.19 -0.04 3.65 4.11 3a2cA1 GLU 190 H 0.06 0.16 -0.13 -0.55 8.60 8.14 3a2cA1 GLU 190 HA 0.03 0.04 0.34 -0.75 4.29 3.95 3a2cA1 GLU 190 HB2 0.06 0.03 -0.02 -0.04 2.09 2.11 3a2cA1 GLU 190 HB3 0.05 0.04 0.06 -0.04 1.99 2.09 3a2cA1 GLU 190 HG2 0.07 0.05 0.01 -0.04 2.34 2.43 3a2cA1 GLU 190 HG3 0.06 0.01 0.03 -0.04 2.34 2.41 3a2cA1 ASN 191 H 0.01 0.29 -0.58 -0.55 8.53 7.70 3a2cA1 ASN 191 HA 0.02 0.18 0.92 -0.75 4.76 5.12 3a2cA1 ASN 191 HB2 0.00 0.02 0.18 -0.04 2.88 3.04 3a2cA1 ASN 191 HB3 0.02 0.06 0.24 -0.04 2.79 3.07 3a2cA1 ASN 191 HD21 0.11 -0.10 0.02 -0.04 7.03 7.02 3a2cA1 ASN 191 HD22 0.15 0.54 0.23 -0.04 7.74 8.63 3a2cA1 LEU 192 H -0.07 0.58 -0.13 -0.55 8.37 8.21 3a2cA1 LEU 192 HA -0.11 0.42 0.97 -0.75 4.35 4.87 3a2cA1 LEU 192 HB2 -0.20 -0.09 0.22 -0.04 1.64 1.53 3a2cA1 LEU 192 HB3 -0.21 -0.01 -0.00 -0.04 1.64 1.38 3a2cA1 LEU 192 HG -0.12 0.03 -0.31 -0.04 1.64 1.19 3a2cA1 LEU 192 HD13 -0.16 -0.04 -0.16 -0.04 0.93 0.53 3a2cA1 LEU 192 HD23 -0.14 0.02 -0.09 -0.04 0.89 0.63 3a2cA1 LEU 193 H -0.10 0.55 0.18 -0.55 8.37 8.45 3a2cA1 LEU 193 HA -0.09 0.21 1.00 -0.75 4.35 4.72 3a2cA1 LEU 193 HB2 -0.01 -0.02 -0.12 -0.04 1.64 1.45 3a2cA1 LEU 193 HB3 0.01 0.04 -0.14 -0.04 1.64 1.51 3a2cA1 LEU 193 HG -0.00 -0.02 -0.26 -0.04 1.64 1.32 3a2cA1 LEU 193 HD13 0.02 -0.00 -0.08 -0.04 0.93 0.83 3a2cA1 LEU 193 HD23 -0.00 0.04 -0.30 -0.04 0.89 0.58 3a2cA1 TYR 194 H 0.10 0.61 0.03 -0.55 8.29 8.48 3a2cA1 TYR 194 HA 0.00 0.21 0.54 -0.75 4.56 4.57 3a2cA1 TYR 194 HB2 0.00 0.08 -0.18 -0.04 3.06 2.92 3a2cA1 TYR 194 HB3 0.00 0.06 -0.07 -0.04 2.98 2.94 3a2cA1 TYR 194 HD2 0.00 0.05 -0.40 -0.04 7.15 6.76 3a2cA1 TYR 194 HE2 0.00 0.04 -0.11 -0.04 6.85 6.74 3a2cA1 THR 195 H 0.13 0.64 0.26 -0.55 8.28 8.77 3a2cA1 THR 195 HA 0.03 0.04 0.43 -0.75 4.39 4.14 3a2cA1 THR 195 HB 0.01 0.01 0.09 -0.04 4.32 4.39 3a2cA1 THR 195 HG23 0.02 0.17 0.11 -0.04 1.22 1.48 3a2cA1 SER 196 H 0.09 0.29 -0.08 -0.55 8.46 8.21 3a2cA1 SER 196 HA 0.03 0.12 0.34 -0.75 4.49 4.23 3a2cA1 SER 196 HB2 0.00 -0.07 0.11 -0.04 3.95 3.95 3a2cA1 SER 196 HB3 0.01 0.15 -0.22 -0.04 3.93 3.82 3a2cA1 LYS 197 H -0.00 0.14 0.07 -0.55 8.42 8.07 3a2cA1 LYS 197 HA -0.06 0.28 0.74 -0.75 4.32 4.52 3a2cA1 LYS 197 HB2 -0.01 -0.06 0.05 -0.04 1.87 1.80 3a2cA1 LYS 197 HB3 -0.03 0.04 0.14 -0.04 1.79 1.90 3a2cA1 LYS 197 HG2 -0.01 0.13 -0.07 -0.04 1.46 1.47 3a2cA1 LYS 197 HG3 0.00 -0.01 -0.02 -0.04 1.46 1.40 3a2cA1 LYS 197 HD2 -0.01 -0.05 0.01 -0.04 1.69 1.60 3a2cA1 LYS 197 HD3 -0.02 0.06 0.02 -0.04 1.68 1.70 3a2cA1 LYS 197 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.91 3a2cA1 LYS 197 HE3 0.01 0.07 -0.10 -0.04 2.99 2.94 3a2cA1 ARG 198 H -0.02 -0.09 -0.23 -0.55 8.46 7.56 3a2cA1 ARG 198 HA -0.02 0.15 0.45 -0.75 4.34 4.16 3a2cA1 ARG 198 HB2 -0.01 -0.05 -0.06 -0.04 1.90 1.74 3a2cA1 ARG 198 HB3 -0.01 0.03 0.08 -0.04 1.80 1.85 3a2cA1 ARG 198 HG2 -0.01 0.06 0.02 -0.04 1.67 1.70 3a2cA1 ARG 198 HG3 -0.01 -0.09 0.01 -0.04 1.67 1.54 3a2cA1 ARG 198 HD2 -0.01 -0.00 -0.05 -0.04 3.22 3.12 3a2cA1 ARG 198 HD3 -0.01 0.04 -0.01 -0.04 3.22 3.20 3a2cA1 PRO 199 HA -0.05 0.17 0.34 -0.51 4.44 4.40 3a2cA1 PRO 199 HB2 -0.02 0.02 -0.03 -0.04 2.28 2.21 3a2cA1 PRO 199 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 3a2cA1 PRO 199 HG2 -0.02 0.03 0.07 -0.04 2.03 2.07 3a2cA1 PRO 199 HG3 -0.02 0.08 0.10 -0.04 2.03 2.14 3a2cA1 PRO 199 HD2 -0.02 0.05 0.15 -0.04 3.68 3.82 3a2cA1 PRO 199 HD3 -0.02 0.10 0.23 -0.04 3.65 3.92 3a2cA1 ASN 200 H -0.02 0.00 -0.41 -0.55 8.53 7.56 3a2cA1 ASN 200 HA -0.00 0.26 0.71 -0.75 4.76 4.97 3a2cA1 ASN 200 HB2 -0.00 0.03 0.09 -0.04 2.88 2.96 3a2cA1 ASN 200 HB3 -0.01 -0.02 -0.05 -0.04 2.79 2.68 3a2cA1 ASN 200 HD21 -0.01 -0.02 -0.05 -0.04 7.03 6.91 3a2cA1 ASN 200 HD22 -0.01 0.03 -0.02 -0.04 7.74 7.70 3a2cA1 ALA 201 H -0.02 0.39 -0.50 -0.55 8.40 7.72 3a2cA1 ALA 201 HA 0.04 -0.08 0.30 -0.75 4.34 3.84 3a2cA1 ALA 201 HB3 0.03 -0.09 -0.01 -0.04 1.41 1.30 3a2cA1 ILE 202 H 0.07 0.04 0.23 -0.55 8.25 8.04 3a2cA1 ILE 202 HA 0.14 0.27 1.02 -0.75 4.18 4.85 3a2cA1 ILE 202 HB 0.01 0.03 0.08 -0.04 1.89 1.97 3a2cA1 ILE 202 HG12 -0.08 0.04 -0.09 -0.04 1.49 1.32 3a2cA1 ILE 202 HG13 0.00 -0.11 -0.61 -0.04 1.21 0.45 3a2cA1 ILE 202 HG23 -0.01 0.02 0.05 -0.04 0.93 0.94 3a2cA1 ILE 202 HD13 -0.10 -0.02 -0.07 -0.04 0.88 0.65 3a2cA1 LEU 203 H 0.11 0.18 0.13 -0.55 8.37 8.25 3a2cA1 LEU 203 HA -0.29 0.15 0.62 -0.75 4.35 4.07 3a2cA1 LEU 203 HB2 -0.48 0.01 -0.09 -0.04 1.64 1.04 3a2cA1 LEU 203 HB3 -0.10 -0.02 0.05 -0.04 1.64 1.53 3a2cA1 LEU 203 HG -0.28 0.07 -0.30 -0.04 1.64 1.09 3a2cA1 LEU 203 HD13 -1.12 0.00 -0.38 -0.04 0.93 -0.61 3a2cA1 LEU 203 HD23 -0.20 -0.02 -0.11 -0.04 0.89 0.51 3a2cA1 LYS 204 H -0.13 0.54 0.24 -0.55 8.42 8.52 3a2cA1 LYS 204 HA 0.03 0.44 1.03 -0.75 4.32 5.07 3a2cA1 LYS 204 HB2 -0.00 -0.06 -0.13 -0.04 1.87 1.63 3a2cA1 LYS 204 HB3 0.03 -0.03 -0.41 -0.04 1.79 1.33 3a2cA1 LYS 204 HG2 0.00 0.14 -0.49 -0.04 1.46 1.07 3a2cA1 LYS 204 HG3 -0.01 -0.07 -0.45 -0.04 1.46 0.90 3a2cA1 LYS 204 HD2 0.01 -0.19 -0.32 -0.04 1.69 1.14 3a2cA1 LYS 204 HD3 -0.02 0.24 -0.56 -0.04 1.68 1.31 3a2cA1 LYS 204 HE2 -0.05 -0.03 -0.09 -0.04 2.99 2.78 3a2cA1 LYS 204 HE3 -0.01 -0.17 -0.09 -0.04 2.99 2.67 3a2cA1 LEU 205 H 0.03 0.75 0.50 -0.55 8.37 9.10 3a2cA1 LEU 205 HA -0.09 0.22 0.91 -0.75 4.35 4.64 3a2cA1 LEU 205 HB2 -0.12 -0.04 0.13 -0.04 1.64 1.57 3a2cA1 LEU 205 HB3 0.01 -0.03 0.18 -0.04 1.64 1.76 3a2cA1 LEU 205 HG -0.47 0.10 -0.21 -0.04 1.64 1.03 3a2cA1 LEU 205 HD13 -0.58 0.01 0.02 -0.04 0.93 0.34 3a2cA1 LEU 205 HD23 -0.42 -0.04 -0.08 -0.04 0.89 0.30 3a2cA1 THR 206 H -0.00 0.73 0.39 -0.55 8.28 8.85 3a2cA1 THR 206 HA 0.21 0.14 0.91 -0.75 4.39 4.90 3a2cA1 THR 206 HB 0.13 -0.14 0.12 -0.04 4.32 4.39 3a2cA1 THR 206 HG23 0.06 0.03 -0.17 -0.04 1.22 1.09 3a2cA1 ASP 207 H 0.26 0.09 0.08 -0.55 8.40 8.29 3a2cA1 ASP 207 HA 0.16 -0.05 0.38 -0.75 4.63 4.37 3a2cA1 ASP 207 HB2 0.09 0.20 -0.27 -0.04 2.71 2.68 3a2cA1 ASP 207 HB3 0.00 -0.04 0.06 -0.04 2.70 2.68 3a2cA1 PHE 208 H 0.37 0.12 0.03 -0.55 8.34 8.32 3a2cA1 PHE 208 HA -0.28 0.23 0.65 -0.75 4.62 4.46 3a2cA1 PHE 208 HB2 0.05 0.01 0.08 -0.04 3.15 3.24 3a2cA1 PHE 208 HB3 -0.02 0.02 0.19 -0.04 3.06 3.21 3a2cA1 PHE 208 HD2 -0.12 -0.12 -0.26 -0.04 7.28 6.73 3a2cA1 PHE 208 HE2 -0.07 0.08 -0.20 -0.04 7.38 7.16 3a2cA1 PHE 208 HZ -0.02 0.04 -0.11 -0.04 7.32 7.18 3a2cA1 GLY 209 H -0.14 0.18 -0.45 -0.55 8.43 7.48 3a2cA1 GLY 209 HA2 -0.05 0.11 0.46 -0.51 4.01 4.01 3a2cA1 GLY 209 HA3 -0.24 0.02 0.27 -0.51 4.01 3.55 3a2cA1 PHE 210 H -0.17 0.12 -0.30 -0.55 8.34 7.43 3a2cA1 PHE 210 HA -0.04 0.17 0.75 -0.75 4.62 4.75 3a2cA1 PHE 210 HB2 -0.13 0.04 -0.11 -0.04 3.15 2.90 3a2cA1 PHE 210 HB3 -0.06 -0.00 0.08 -0.04 3.06 3.03 3a2cA1 PHE 210 HD2 -0.03 0.03 -0.01 -0.04 7.28 7.23 3a2cA1 PHE 210 HE2 0.00 -0.02 -0.03 -0.04 7.38 7.28 3a2cA1 PHE 210 HZ 0.00 -0.02 -0.04 -0.04 7.32 7.22 3a2cA1 ALA 211 H -0.02 0.15 -0.20 -0.55 8.40 7.78 3a2cA1 ALA 211 HA -0.04 0.30 0.44 -0.75 4.34 4.29 3a2cA1 ALA 211 HB3 0.03 -0.03 0.03 -0.04 1.41 1.40 3a2cA1 LYS 212 H 0.01 0.36 0.26 -0.55 8.42 8.50 3a2cA1 LYS 212 HA 0.03 0.16 0.95 -0.75 4.32 4.70 3a2cA1 LYS 212 HB2 -0.02 -0.12 0.03 -0.04 1.87 1.72 3a2cA1 LYS 212 HB3 -0.01 0.13 -0.05 -0.04 1.79 1.81 3a2cA1 LYS 212 HG2 0.03 0.09 -0.26 -0.04 1.46 1.27 3a2cA1 LYS 212 HG3 0.00 0.04 -0.09 -0.04 1.46 1.37 3a2cA1 LYS 212 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 3a2cA1 LYS 212 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 3a2cA1 LYS 212 HE2 -0.00 0.05 -0.05 -0.04 2.99 2.94 3a2cA1 LYS 212 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 3a2cA1 GLU 213 H 0.02 0.13 0.13 -0.55 8.60 8.33 3a2cA1 GLU 213 HA -0.00 0.28 0.91 -0.75 4.29 4.73 3a2cA1 GLU 213 HB2 0.01 -0.06 0.20 -0.04 2.09 2.20 3a2cA1 GLU 213 HB3 -0.00 0.07 0.05 -0.04 1.99 2.07 3a2cA1 GLU 213 HG2 0.02 0.12 0.08 -0.04 2.34 2.52 3a2cA1 GLU 213 HG3 0.03 -0.06 0.07 -0.04 2.34 2.33 3a2cA1 THR 214 H -0.06 0.81 0.31 -0.55 8.28 8.79 3a2cA1 THR 214 HA -0.14 0.01 0.27 -0.75 4.39 3.77 3a2cA1 THR 214 HB -0.27 -0.07 0.03 -0.04 4.32 3.97 3a2cA1 THR 214 HG23 -0.18 -0.01 -0.21 -0.04 1.22 0.77 3a2cA1 THR 215 H -0.05 0.10 -0.05 -0.55 8.28 7.73 3a2cA1 THR 215 HA -0.04 0.15 0.62 -0.75 4.39 4.37 3a2cA1 THR 215 HB -0.03 -0.03 0.04 -0.04 4.32 4.26 3a2cA1 THR 215 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.05 3a2cA1 SER 216 H 0.00 0.14 0.05 -0.55 8.46 8.10 3a2cA1 SER 216 HA 0.00 0.20 0.53 -0.75 4.49 4.47 3a2cA1 SER 216 HB2 0.01 0.01 0.09 -0.04 3.95 4.02 3a2cA1 SER 216 HB3 0.01 -0.00 0.06 -0.04 3.93 3.96 3a2cA1 VAL 230 HA 0.01 -0.13 0.21 -0.75 4.13 3.47 3a2cA1 VAL 230 HB 0.01 -0.03 0.04 -0.04 2.12 2.09 3a2cA1 VAL 230 HG13 0.01 0.00 -0.01 -0.04 0.97 0.93 3a2cA1 VAL 230 HG23 0.01 0.03 -0.09 -0.04 0.95 0.86 3a2cA1 ALA 231 H 0.01 0.03 0.08 -0.55 8.40 7.97 3a2cA1 ALA 231 HA 0.01 0.12 0.31 -0.75 4.34 4.04 3a2cA1 ALA 231 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 3a2cA1 PRO 232 HA 0.02 0.14 0.48 -0.51 4.44 4.57 3a2cA1 PRO 232 HB2 0.03 0.05 0.00 -0.04 2.28 2.32 3a2cA1 PRO 232 HB3 0.03 0.07 0.11 -0.04 2.02 2.19 3a2cA1 PRO 232 HG2 0.03 0.01 0.08 -0.04 2.03 2.11 3a2cA1 PRO 232 HG3 0.03 0.06 0.08 -0.04 2.03 2.16 3a2cA1 PRO 232 HD2 0.02 0.05 0.24 -0.04 3.68 3.95 3a2cA1 PRO 232 HD3 0.02 0.22 0.19 -0.04 3.65 4.04 3a2cA1 GLU 233 H 0.02 0.10 -0.19 -0.55 8.60 7.99 3a2cA1 GLU 233 HA 0.04 0.11 0.34 -0.75 4.29 4.04 3a2cA1 GLU 233 HB2 0.01 0.03 -0.08 -0.04 2.09 2.01 3a2cA1 GLU 233 HB3 0.01 0.03 0.11 -0.04 1.99 2.10 3a2cA1 GLU 233 HG2 0.01 0.04 0.03 -0.04 2.34 2.39 3a2cA1 GLU 233 HG3 0.02 -0.11 0.10 -0.04 2.34 2.30 3a2cA1 VAL 234 H 0.02 0.22 -0.95 -0.55 8.24 6.98 3a2cA1 VAL 234 HA 0.02 0.14 0.79 -0.75 4.13 4.32 3a2cA1 VAL 234 HB 0.01 0.15 -0.05 -0.04 2.12 2.20 3a2cA1 VAL 234 HG13 0.01 -0.02 0.05 -0.04 0.97 0.97 3a2cA1 VAL 234 HG23 0.01 -0.05 -0.16 -0.04 0.95 0.71 3a2cA1 LEU 235 H 0.02 0.74 -0.12 -0.55 8.37 8.46 3a2cA1 LEU 235 HA 0.01 0.18 1.34 -0.75 4.35 5.13 3a2cA1 LEU 235 HB2 0.02 -0.03 -0.36 -0.04 1.64 1.23 3a2cA1 LEU 235 HB3 0.01 -0.02 -0.34 -0.04 1.64 1.25 3a2cA1 LEU 235 HG 0.01 0.05 6.95 -0.04 1.64 8.60 3a2cA1 LEU 235 HD13 0.01 0.02 -0.07 -0.04 0.93 0.84 3a2cA1 LEU 235 HD23 0.01 -0.01 0.30 -0.04 0.89 1.15 3a2cA1 TYR 240 HA -0.04 0.00 0.26 -0.75 4.56 4.03 3a2cA1 TYR 240 HB2 -0.03 0.04 0.06 -0.04 3.06 3.09 3a2cA1 TYR 240 HB3 -0.04 -0.18 -0.05 -0.04 2.98 2.67 3a2cA1 TYR 240 HD2 -0.03 -0.00 -0.03 -0.04 7.15 7.05 3a2cA1 TYR 240 HE2 -0.02 0.04 -0.53 -0.04 6.85 6.29 3a2cA1 ASP 241 H -0.21 0.14 0.16 -0.55 8.40 7.95 3a2cA1 ASP 241 HA -0.03 0.21 0.24 -0.75 4.63 4.30 3a2cA1 ASP 241 HB2 -0.15 -0.01 0.07 -0.04 2.71 2.58 3a2cA1 ASP 241 HB3 -0.06 -0.00 -0.01 -0.04 2.70 2.59 3a2cA1 LYS 242 H -0.23 0.14 0.08 -0.55 8.42 7.86 3a2cA1 LYS 242 HA -0.34 0.03 0.56 -0.75 4.32 3.82 3a2cA1 LYS 242 HB2 -0.22 0.03 0.09 -0.04 1.87 1.72 3a2cA1 LYS 242 HB3 -0.35 0.01 -0.01 -0.04 1.79 1.41 3a2cA1 LYS 242 HG2 -1.59 0.02 0.08 -0.04 1.46 -0.07 3a2cA1 LYS 242 HG3 -0.47 -0.03 0.04 -0.04 1.46 0.96 3a2cA1 LYS 242 HD2 -0.24 0.03 0.03 -0.04 1.69 1.47 3a2cA1 LYS 242 HD3 -0.26 -0.04 0.03 -0.04 1.68 1.37 3a2cA1 LYS 242 HE2 -0.18 -0.05 0.14 -0.04 2.99 2.86 3a2cA1 LYS 242 HE3 -0.25 -0.06 -0.02 -0.04 2.99 2.62 3a2cA1 SER 243 H 0.02 0.19 -0.39 -0.55 8.46 7.73 3a2cA1 SER 243 HA 0.10 0.10 0.36 -0.75 4.49 4.29 3a2cA1 SER 243 HB2 0.09 0.13 0.05 -0.04 3.95 4.18 3a2cA1 SER 243 HB3 0.09 -0.00 -0.06 -0.04 3.93 3.92 3a2cA1 CYS 244 H 0.04 0.19 -0.58 -0.55 8.50 7.60 3a2cA1 CYS 244 HA 0.06 0.17 0.62 -0.75 4.58 4.68 3a2cA1 CYS 244 HB2 -0.01 0.10 0.15 -0.04 2.97 3.16 3a2cA1 CYS 244 HB3 0.03 0.14 0.19 -0.04 2.97 3.29 3a2cA1 ASP 245 H 0.11 0.33 -0.07 -0.55 8.40 8.22 3a2cA1 ASP 245 HA 0.09 -0.03 0.47 -0.75 4.63 4.40 3a2cA1 ASP 245 HB2 0.31 0.34 0.26 -0.04 2.71 3.58 3a2cA1 ASP 245 HB3 0.03 -0.03 0.10 -0.04 2.70 2.76 3a2cA1 MET 246 H 0.13 0.22 -0.67 -0.55 8.47 7.61 3a2cA1 MET 246 HA -0.06 -0.00 0.39 -0.75 4.52 4.10 3a2cA1 MET 246 HB2 0.12 0.21 0.09 -0.04 2.15 2.54 3a2cA1 MET 246 HB3 0.06 0.01 0.03 -0.04 2.03 2.10 3a2cA1 MET 246 HG2 0.15 0.15 0.02 -0.04 2.63 2.90 3a2cA1 MET 246 HG3 0.10 0.17 0.00 -0.04 2.56 2.80 3a2cA1 MET 246 HE3 -0.17 0.03 -0.12 -0.04 2.10 1.79 3a2cA1 TRP 247 H 0.29 0.30 -0.16 -0.55 7.97 7.85 3a2cA1 TRP 247 HA 0.02 0.24 0.51 -0.75 4.62 4.64 3a2cA1 TRP 247 HB2 0.01 0.17 0.14 -0.04 3.23 3.51 3a2cA1 TRP 247 HB3 0.00 0.04 0.24 -0.04 3.23 3.48 3a2cA1 TRP 247 HD1 0.00 -0.04 -0.18 -0.04 7.22 6.96 3a2cA1 TRP 247 HE1 -0.01 -0.06 -0.08 -0.04 10.20 10.02 3a2cA1 TRP 247 HE3 0.02 0.21 -0.09 -0.04 7.59 7.70 3a2cA1 TRP 247 HZ2 -0.19 -0.08 -0.05 -0.04 7.44 7.08 3a2cA1 TRP 247 HZ3 0.06 0.49 -0.20 -0.04 7.13 7.44 3a2cA1 TRP 247 HH2 -0.17 0.03 -0.01 -0.04 7.19 7.00 3a2cA1 SER 248 H 0.24 0.47 -0.14 -0.55 8.46 8.47 3a2cA1 SER 248 HA 0.04 0.03 0.44 -0.75 4.49 4.24 3a2cA1 SER 248 HB2 0.05 0.07 0.15 -0.04 3.95 4.18 3a2cA1 SER 248 HB3 0.05 0.26 0.10 -0.04 3.93 4.30 3a2cA1 LEU 249 H -0.04 0.43 -0.22 -0.55 8.37 8.00 3a2cA1 LEU 249 HA -0.05 -0.03 0.36 -0.75 4.35 3.87 3a2cA1 LEU 249 HB2 -0.20 0.11 0.16 -0.04 1.64 1.67 3a2cA1 LEU 249 HB3 -0.25 0.01 -0.06 -0.04 1.64 1.30 3a2cA1 LEU 249 HG -0.23 -0.03 0.01 -0.04 1.64 1.35 3a2cA1 LEU 249 HD13 -0.16 0.05 -0.02 -0.04 0.93 0.75 3a2cA1 LEU 249 HD23 -0.89 -0.02 -0.03 -0.04 0.89 -0.09 3a2cA1 GLY 250 H -0.10 0.44 -0.45 -0.55 8.43 7.78 3a2cA1 GLY 250 HA2 -0.02 -0.03 0.38 -0.51 4.01 3.83 3a2cA1 GLY 250 HA3 -0.17 0.13 0.25 -0.51 4.01 3.71 3a2cA1 VAL 251 H -0.24 0.44 -0.27 -0.55 8.24 7.62 3a2cA1 VAL 251 HA -0.24 0.04 0.38 -0.75 4.13 3.56 3a2cA1 VAL 251 HB -0.12 0.08 0.20 -0.04 2.12 2.23 3a2cA1 VAL 251 HG13 -0.01 -0.03 -0.09 -0.04 0.97 0.80 3a2cA1 VAL 251 HG23 -0.65 0.07 -0.03 -0.04 0.95 0.31 3a2cA1 ILE 252 H 0.01 0.77 0.05 -0.55 8.25 8.53 3a2cA1 ILE 252 HA 0.22 -0.04 0.39 -0.75 4.18 4.00 3a2cA1 ILE 252 HB 0.04 0.10 0.09 -0.04 1.89 2.08 3a2cA1 ILE 252 HG12 0.09 -0.10 -0.06 -0.04 1.49 1.37 3a2cA1 ILE 252 HG13 0.06 0.08 0.02 -0.04 1.21 1.33 3a2cA1 ILE 252 HG23 0.07 -0.02 -0.21 -0.04 0.93 0.72 3a2cA1 ILE 252 HD13 -0.03 -0.02 -0.30 -0.04 0.88 0.49 3a2cA1 MET 253 H 0.09 0.65 -0.28 -0.55 8.47 8.39 3a2cA1 MET 253 HA 0.20 -0.05 0.28 -0.75 4.52 4.19 3a2cA1 MET 253 HB2 0.17 0.04 0.07 -0.04 2.15 2.39 3a2cA1 MET 253 HB3 0.09 0.14 0.09 -0.04 2.03 2.31 3a2cA1 MET 253 HG2 0.01 0.00 -0.30 -0.04 2.63 2.29 3a2cA1 MET 253 HG3 0.14 -0.06 -0.06 -0.04 2.56 2.54 3a2cA1 MET 253 HE3 0.35 0.02 -0.12 -0.04 2.10 2.32 3a2cA1 TYR 254 H 0.19 0.51 -0.31 -0.55 8.29 8.12 3a2cA1 TYR 254 HA 0.38 -0.04 0.35 -0.75 4.56 4.49 3a2cA1 TYR 254 HB2 -0.10 0.12 0.15 -0.04 3.06 3.20 3a2cA1 TYR 254 HB3 -0.05 0.12 0.20 -0.04 2.98 3.21 3a2cA1 TYR 254 HD2 -0.07 0.05 -0.15 -0.04 7.15 6.94 3a2cA1 TYR 254 HE2 -0.38 0.04 -0.24 -0.04 6.85 6.23 3a2cA1 ILE 255 H 0.23 0.52 -0.11 -0.55 8.25 8.34 3a2cA1 ILE 255 HA -0.02 0.17 0.30 -0.75 4.18 3.88 3a2cA1 ILE 255 HB 0.15 0.06 0.08 -0.04 1.89 2.13 3a2cA1 ILE 255 HG12 0.09 -0.05 -0.41 -0.04 1.49 1.08 3a2cA1 ILE 255 HG13 0.16 0.29 0.05 -0.04 1.21 1.67 3a2cA1 ILE 255 HG23 -0.59 -0.02 -0.35 -0.04 0.93 -0.08 3a2cA1 ILE 255 HD13 0.13 -0.03 -0.09 -0.04 0.88 0.84 3a2cA1 LEU 256 H 0.25 0.65 -0.06 -0.55 8.37 8.67 3a2cA1 LEU 256 HA 0.24 -0.06 0.30 -0.75 4.35 4.07 3a2cA1 LEU 256 HB2 0.25 0.20 0.09 -0.04 1.64 2.14 3a2cA1 LEU 256 HB3 0.31 -0.08 -0.08 -0.04 1.64 1.75 3a2cA1 LEU 256 HG 0.44 0.01 -0.04 -0.04 1.64 2.01 3a2cA1 LEU 256 HD13 0.22 -0.01 -0.07 -0.04 0.93 1.02 3a2cA1 LEU 256 HD23 0.47 -0.03 -0.03 -0.04 0.89 1.26 3a2cA1 LEU 257 H -0.08 0.44 -0.73 -0.55 8.37 7.46 3a2cA1 LEU 257 HA -0.09 0.03 0.58 -0.75 4.35 4.12 3a2cA1 LEU 257 HB2 -0.55 0.20 0.07 -0.04 1.64 1.32 3a2cA1 LEU 257 HB3 -0.76 -0.11 0.07 -0.04 1.64 0.81 3a2cA1 LEU 257 HG 0.06 0.19 -0.08 -0.04 1.64 1.77 3a2cA1 LEU 257 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.76 3a2cA1 LEU 257 HD23 0.13 -0.03 -0.05 -0.04 0.89 0.91 3a2cA1 CYS 258 H -0.37 0.47 0.07 -0.55 8.50 8.12 3a2cA1 CYS 258 HA -0.47 0.04 0.93 -0.75 4.58 4.32 3a2cA1 CYS 258 HB2 -0.72 -0.12 0.00 -0.04 2.97 2.09 3a2cA1 CYS 258 HB3 -1.64 0.04 -0.30 -0.04 2.97 1.03 3a2cA1 GLY 259 H -0.29 0.66 0.23 -0.55 8.43 8.48 3a2cA1 GLY 259 HA2 -0.22 0.01 0.30 -0.51 4.01 3.59 3a2cA1 GLY 259 HA3 -0.10 0.16 0.78 -0.51 4.01 4.34 3a2cA1 TYR 260 H -0.54 0.11 -0.25 -0.55 8.29 7.05 3a2cA1 TYR 260 HA 0.00 0.24 0.87 -0.75 4.56 4.91 3a2cA1 TYR 260 HB2 0.07 0.06 -0.00 -0.04 3.06 3.15 3a2cA1 TYR 260 HB3 -0.01 0.02 -0.12 -0.04 2.98 2.83 3a2cA1 TYR 260 HD2 0.21 0.17 -0.26 -0.04 7.15 7.23 3a2cA1 TYR 260 HE2 0.27 -0.00 -0.11 -0.04 6.85 6.97 3a2cA1 PRO 261 HA 0.17 0.13 0.47 -0.51 4.44 4.70 3a2cA1 PRO 261 HB2 0.12 0.04 -0.07 -0.04 2.28 2.33 3a2cA1 PRO 261 HB3 0.12 0.00 0.04 -0.04 2.02 2.13 3a2cA1 PRO 261 HG2 0.29 -0.01 -0.13 -0.04 2.03 2.14 3a2cA1 PRO 261 HG3 0.16 0.04 0.01 -0.04 2.03 2.20 3a2cA1 PRO 261 HD2 0.27 0.08 0.14 -0.04 3.68 4.13 3a2cA1 PRO 261 HD3 0.13 0.17 0.12 -0.04 3.65 4.03 3a2cA1 PRO 262 HA -1.07 0.11 0.36 -0.51 4.44 3.32 3a2cA1 PRO 262 HB2 -1.80 0.07 -0.08 -0.04 2.28 0.42 3a2cA1 PRO 262 HB3 -2.18 0.04 0.04 -0.04 2.02 -0.12 3a2cA1 PRO 262 HG2 -0.47 0.03 0.03 -0.04 2.03 1.57 3a2cA1 PRO 262 HG3 -0.65 0.06 0.05 -0.04 2.03 1.45 3a2cA1 PRO 262 HD2 -0.11 0.06 0.17 -0.04 3.68 3.77 3a2cA1 PRO 262 HD3 -0.15 0.18 0.20 -0.04 3.65 3.84 3a2cA1 PHE 263 H -0.11 0.15 -0.21 -0.55 8.34 7.61 3a2cA1 PHE 263 HA -0.32 0.17 0.88 -0.75 4.62 4.59 3a2cA1 PHE 263 HB2 -0.02 -0.03 0.07 -0.04 3.15 3.13 3a2cA1 PHE 263 HB3 -0.06 0.00 -0.02 -0.04 3.06 2.94 3a2cA1 PHE 263 HD2 -0.08 -0.03 -0.10 -0.04 7.28 7.03 3a2cA1 PHE 263 HE2 -0.16 0.02 -0.23 -0.04 7.38 6.97 3a2cA1 PHE 263 HZ 0.15 0.10 -0.10 -0.04 7.32 7.42 3a2cA1 TYR 264 H -0.59 0.14 -0.06 -0.55 8.29 7.23 3a2cA1 TYR 264 HA 0.08 0.23 0.68 -0.75 4.56 4.81 3a2cA1 TYR 264 HB2 0.04 -0.01 0.01 -0.04 3.06 3.07 3a2cA1 TYR 264 HB3 0.08 0.08 -0.21 -0.04 2.98 2.89 3a2cA1 TYR 264 HD2 0.08 0.13 -0.09 -0.04 7.15 7.23 3a2cA1 TYR 264 HE2 0.03 0.00 -0.04 -0.04 6.85 6.80 3a2cA1 SER 272 HA 0.01 0.00 0.25 -0.75 4.49 4.00 3a2cA1 SER 272 HB2 0.03 -0.05 7.67 -0.04 3.95 11.56 3a2cA1 SER 272 HB3 0.03 -0.06 -0.86 -0.04 3.93 3.00 3a2cA1 PRO 273 HA -0.01 0.13 0.42 -0.51 4.44 4.47 3a2cA1 PRO 273 HB2 -0.00 0.04 0.00 -0.04 2.28 2.28 3a2cA1 PRO 273 HB3 -0.01 0.07 0.10 -0.04 2.02 2.14 3a2cA1 PRO 273 HG2 0.00 -0.05 0.12 -0.04 2.03 2.06 3a2cA1 PRO 273 HG3 0.00 0.08 0.09 -0.04 2.03 2.16 3a2cA1 PRO 273 HD2 0.01 0.08 0.16 -0.04 3.68 3.89 3a2cA1 PRO 273 HD3 0.01 0.21 0.19 -0.04 3.65 4.01 3a2cA1 GLY 274 H 0.01 0.16 -0.02 -0.55 8.43 8.04 3a2cA1 GLY 274 HA2 0.00 0.09 0.45 -0.51 4.01 4.05 3a2cA1 GLY 274 HA3 0.01 0.07 0.29 -0.51 4.01 3.88 3a2cA1 MET 275 H 0.02 0.11 -0.27 -0.55 8.47 7.78 3a2cA1 MET 275 HA 0.02 0.03 0.36 -0.75 4.52 4.18 3a2cA1 MET 275 HB2 0.04 -0.03 0.34 -0.04 2.15 2.46 3a2cA1 MET 275 HB3 0.02 0.12 0.07 -0.04 2.03 2.21 3a2cA1 MET 275 HG2 0.07 -0.11 -0.13 -0.04 2.63 2.42 3a2cA1 MET 275 HG3 0.08 0.22 -0.07 -0.04 2.56 2.75 3a2cA1 MET 275 HE3 0.04 -0.02 -0.21 -0.04 2.10 1.87 3a2cA1 LYS 276 H -0.01 0.50 -0.10 -0.55 8.42 8.26 3a2cA1 LYS 276 HA -0.07 0.03 0.41 -0.75 4.32 3.94 3a2cA1 LYS 276 HB2 -0.03 0.14 0.15 -0.04 1.87 2.09 3a2cA1 LYS 276 HB3 -0.03 0.07 0.14 -0.04 1.79 1.93 3a2cA1 LYS 276 HG2 -0.07 -0.04 -0.04 -0.04 1.46 1.28 3a2cA1 LYS 276 HG3 -0.06 -0.01 0.06 -0.04 1.46 1.41 3a2cA1 LYS 276 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.58 3a2cA1 LYS 276 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.55 3a2cA1 LYS 276 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.94 3a2cA1 LYS 276 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.86 3a2cA1 THR 277 H -0.03 0.34 -0.45 -0.55 8.28 7.60 3a2cA1 THR 277 HA -0.05 0.02 0.41 -0.75 4.39 4.02 3a2cA1 THR 277 HB -0.01 0.13 0.23 -0.04 4.32 4.63 3a2cA1 THR 277 HG23 -0.02 -0.03 -0.11 -0.04 1.22 1.03 3a2cA1 ARG 278 H -0.01 0.56 0.03 -0.55 8.46 8.49 3a2cA1 ARG 278 HA 0.03 -0.05 0.42 -0.75 4.34 3.99 3a2cA1 ARG 278 HB2 0.09 0.07 0.18 -0.04 1.90 2.20 3a2cA1 ARG 278 HB3 0.20 0.24 0.15 -0.04 1.80 2.34 3a2cA1 ARG 278 HG2 0.02 -0.07 0.06 -0.04 1.67 1.64 3a2cA1 ARG 278 HG3 0.01 0.23 0.14 -0.04 1.67 2.02 3a2cA1 ARG 278 HD2 0.00 -0.04 0.01 -0.04 3.22 3.15 3a2cA1 ARG 278 HD3 -0.02 0.03 0.01 -0.04 3.22 3.20 3a2cA1 ILE 279 H -0.18 0.46 -0.25 -0.55 8.25 7.73 3a2cA1 ILE 279 HA -1.13 0.07 0.45 -0.75 4.18 2.83 3a2cA1 ILE 279 HB -0.26 0.06 0.15 -0.04 1.89 1.80 3a2cA1 ILE 279 HG12 -1.04 -0.02 -0.01 -0.04 1.49 0.37 3a2cA1 ILE 279 HG13 -0.35 0.10 0.03 -0.04 1.21 0.94 3a2cA1 ILE 279 HG23 -0.35 0.00 -0.13 -0.04 0.93 0.42 3a2cA1 ILE 279 HD13 -0.06 -0.02 -0.08 -0.04 0.88 0.68 3a2cA1 ARG 280 H -0.16 0.44 -0.01 -0.55 8.46 8.18 3a2cA1 ARG 280 HA -0.15 0.01 0.43 -0.75 4.34 3.88 3a2cA1 ARG 280 HB2 -0.07 0.09 0.22 -0.04 1.90 2.10 3a2cA1 ARG 280 HB3 -0.08 -0.07 0.03 -0.04 1.80 1.63 3a2cA1 ARG 280 HG2 -0.14 -0.04 0.11 -0.04 1.67 1.56 3a2cA1 ARG 280 HG3 -0.09 0.15 0.10 -0.04 1.67 1.79 3a2cA1 ARG 280 HD2 -0.08 -0.01 0.03 -0.04 3.22 3.11 3a2cA1 ARG 280 HD3 -0.10 -0.03 0.03 -0.04 3.22 3.08 3a2cA1 MET 281 H -0.05 0.74 -0.10 -0.55 8.47 8.52 3a2cA1 MET 281 HA -0.01 0.00 0.52 -0.75 4.52 4.28 3a2cA1 MET 281 HB2 0.01 -0.04 0.05 -0.04 2.15 2.13 3a2cA1 MET 281 HB3 0.00 -0.07 0.02 -0.04 2.03 1.94 3a2cA1 MET 281 HG2 -0.02 0.14 0.06 -0.04 2.63 2.77 3a2cA1 MET 281 HG3 -0.01 -0.11 -0.06 -0.04 2.56 2.34 3a2cA1 MET 281 HE3 -0.01 -0.02 -0.01 -0.04 2.10 2.02 3a2cA1 GLY 282 H 0.01 0.28 -0.50 -0.55 8.43 7.67 3a2cA1 GLY 282 HA2 0.42 0.02 0.36 -0.51 4.01 4.30 3a2cA1 GLY 282 HA3 0.24 -0.04 0.54 -0.51 4.01 4.25 3a2cA1 GLN 283 H 0.20 0.32 0.05 -0.55 8.47 8.49 3a2cA1 GLN 283 HA -0.06 0.16 0.94 -0.75 4.36 4.65 3a2cA1 GLN 283 HB2 -0.03 -0.05 -0.01 -0.04 2.15 2.02 3a2cA1 GLN 283 HB3 0.00 0.02 -0.01 -0.04 2.02 1.99 3a2cA1 GLN 283 HG2 0.08 0.02 0.22 -0.04 2.40 2.68 3a2cA1 GLN 283 HG3 0.04 -0.04 0.05 -0.04 2.39 2.41 3a2cA1 GLN 283 HE21 -0.00 -0.04 -0.05 -0.04 6.97 6.84 3a2cA1 GLN 283 HE22 0.00 0.08 -0.06 -0.04 7.69 7.68 3a2cA1 TYR 284 H -0.43 0.38 0.17 -0.55 8.29 7.86 3a2cA1 TYR 284 HA -0.31 0.01 0.48 -0.75 4.56 3.98 3a2cA1 TYR 284 HB2 -0.78 0.12 0.14 -0.04 3.06 2.50 3a2cA1 TYR 284 HB3 -0.90 0.11 -0.23 -0.04 2.98 1.92 3a2cA1 TYR 284 HD2 -0.49 0.07 -0.43 -0.04 7.15 6.26 3a2cA1 TYR 284 HE2 -0.53 0.02 -0.14 -0.04 6.85 6.16 3a2cA1 GLU 285 H -0.14 0.15 0.16 -0.55 8.60 8.22 3a2cA1 GLU 285 HA -0.41 0.22 0.95 -0.75 4.29 4.30 3a2cA1 GLU 285 HB2 -0.04 -0.01 -0.07 -0.04 2.09 1.93 3a2cA1 GLU 285 HB3 -0.11 -0.00 0.05 -0.04 1.99 1.88 3a2cA1 GLU 285 HG2 -0.07 0.02 -0.09 -0.04 2.34 2.15 3a2cA1 GLU 285 HG3 -0.10 -0.08 -0.02 -0.04 2.34 2.10 3a2cA1 PHE 286 H -0.17 0.13 0.03 -0.55 8.34 7.78 3a2cA1 PHE 286 HA -0.92 0.23 0.73 -0.75 4.62 3.90 3a2cA1 PHE 286 HB2 -0.22 -0.05 0.18 -0.04 3.15 3.02 3a2cA1 PHE 286 HB3 -0.44 0.04 0.14 -0.04 3.06 2.76 3a2cA1 PHE 286 HD2 -1.60 -0.00 0.01 -0.04 7.28 5.65 3a2cA1 PHE 286 HE2 -0.37 0.01 -0.05 -0.04 7.38 6.93 3a2cA1 PHE 286 HZ -0.06 0.05 -0.03 -0.04 7.32 7.25 3a2cA1 PRO 287 HA 0.14 -0.00 0.21 -0.51 4.44 4.28 3a2cA1 PRO 287 HB2 0.35 -0.02 -0.11 -0.04 2.28 2.45 3a2cA1 PRO 287 HB3 0.15 0.06 0.09 -0.04 2.02 2.28 3a2cA1 PRO 287 HG2 0.35 0.08 -0.04 -0.04 2.03 2.38 3a2cA1 PRO 287 HG3 0.15 -0.02 -0.03 -0.04 2.03 2.10 3a2cA1 PRO 287 HD2 0.42 0.14 -0.05 -0.04 3.68 4.15 3a2cA1 PRO 287 HD3 0.05 0.28 -0.86 -0.04 3.65 3.08 3a2cA1 ASN 288 H 0.12 0.17 0.17 -0.55 8.53 8.44 3a2cA1 ASN 288 HA 0.12 -0.01 0.43 -0.75 4.76 4.54 3a2cA1 ASN 288 HB2 0.06 0.02 0.05 -0.04 2.88 2.97 3a2cA1 ASN 288 HB3 0.06 0.02 0.14 -0.04 2.79 2.97 3a2cA1 ASN 288 HD21 0.07 0.04 -0.02 -0.04 7.03 7.07 3a2cA1 ASN 288 HD22 0.06 -0.01 0.01 -0.04 7.74 7.75 3a2cA1 PRO 289 HA 0.03 0.06 0.38 -0.51 4.44 4.40 3a2cA1 PRO 289 HB2 0.04 0.05 0.01 -0.04 2.28 2.34 3a2cA1 PRO 289 HB3 0.04 0.03 0.10 -0.04 2.02 2.16 3a2cA1 PRO 289 HG2 -0.07 0.05 0.06 -0.04 2.03 2.03 3a2cA1 PRO 289 HG3 0.04 0.05 0.09 -0.04 2.03 2.17 3a2cA1 PRO 289 HD2 0.01 0.13 0.22 -0.04 3.68 4.00 3a2cA1 PRO 289 HD3 0.02 0.11 0.29 -0.04 3.65 4.03 3a2cA1 GLU 290 H -0.07 0.19 -0.15 -0.55 8.60 8.02 3a2cA1 GLU 290 HA -0.97 0.06 0.09 -0.75 4.29 2.71 3a2cA1 GLU 290 HB2 -0.48 0.04 0.11 -0.04 2.09 1.71 3a2cA1 GLU 290 HB3 -0.48 0.00 0.08 -0.04 1.99 1.55 3a2cA1 GLU 290 HG2 0.14 0.08 -0.11 -0.04 2.34 2.41 3a2cA1 GLU 290 HG3 0.10 0.07 -0.07 -0.04 2.34 2.40 3a2cA1 TRP 291 H 0.23 0.45 -0.01 -0.55 7.97 8.09 3a2cA1 TRP 291 HA -0.06 0.15 0.74 -0.75 4.62 4.70 3a2cA1 TRP 291 HB2 0.08 0.50 -0.10 -0.04 3.23 3.67 3a2cA1 TRP 291 HB3 -0.01 -0.05 0.10 -0.04 3.23 3.23 3a2cA1 TRP 291 HD1 0.13 0.02 -0.20 -0.04 7.22 7.13 3a2cA1 TRP 291 HE1 -0.34 0.02 -0.11 -0.04 10.20 9.73 3a2cA1 TRP 291 HE3 -0.27 -0.02 0.02 -0.04 7.59 7.28 3a2cA1 TRP 291 HZ2 -1.85 0.10 -0.05 -0.04 7.44 5.61 3a2cA1 TRP 291 HZ3 -0.32 -0.08 -0.09 -0.04 7.13 6.59 3a2cA1 TRP 291 HH2 -0.41 0.00 -0.01 -0.04 7.19 6.74 3a2cA1 SER 292 H 0.07 0.29 -0.26 -0.55 8.46 8.02 3a2cA1 SER 292 HA 0.11 0.08 0.13 -0.75 4.49 4.06 3a2cA1 SER 292 HB2 0.06 -0.03 0.05 -0.04 3.95 3.99 3a2cA1 SER 292 HB3 0.07 -0.06 0.12 -0.04 3.93 4.02 3a2cA1 GLU 293 H 0.04 0.16 -0.10 -0.55 8.60 8.15 3a2cA1 GLU 293 HA 0.03 0.16 0.78 -0.75 4.29 4.51 3a2cA1 GLU 293 HB2 0.04 0.05 0.08 -0.04 2.09 2.22 3a2cA1 GLU 293 HB3 0.02 -0.04 0.16 -0.04 1.99 2.09 3a2cA1 GLU 293 HG2 0.03 -0.01 0.02 -0.04 2.34 2.34 3a2cA1 GLU 293 HG3 0.03 -0.01 0.04 -0.04 2.34 2.35 3a2cA1 VAL 294 H 0.04 0.36 -0.47 -0.55 8.24 7.63 3a2cA1 VAL 294 HA 0.01 0.01 0.73 -0.75 4.13 4.12 3a2cA1 VAL 294 HB 0.15 0.19 0.14 -0.04 2.12 2.56 3a2cA1 VAL 294 HG13 -0.00 -0.00 -0.04 -0.04 0.97 0.88 3a2cA1 VAL 294 HG23 -0.29 -0.02 0.05 -0.04 0.95 0.66 3a2cA1 SER 295 H 0.04 0.06 0.17 -0.55 8.46 8.19 3a2cA1 SER 295 HA 0.01 0.12 0.15 -0.75 4.49 4.02 3a2cA1 SER 295 HB2 0.04 -0.08 0.15 -0.04 3.95 4.02 3a2cA1 SER 295 HB3 0.07 0.11 0.18 -0.04 3.93 4.25 3a2cA1 GLU 296 H -0.01 0.17 0.21 -0.55 8.60 8.42 3a2cA1 GLU 296 HA -0.10 0.21 0.47 -0.75 4.29 4.11 3a2cA1 GLU 296 HB2 -0.02 0.09 0.15 -0.04 2.09 2.26 3a2cA1 GLU 296 HB3 -0.02 -0.03 0.14 -0.04 1.99 2.04 3a2cA1 GLU 296 HG2 -0.02 0.03 0.01 -0.04 2.34 2.32 3a2cA1 GLU 296 HG3 -0.03 -0.05 -0.13 -0.04 2.34 2.09 3a2cA1 GLU 297 H -0.03 0.08 -0.16 -0.55 8.60 7.94 3a2cA1 GLU 297 HA -0.02 0.13 0.32 -0.75 4.29 3.97 3a2cA1 GLU 297 HB2 0.08 0.05 0.10 -0.04 2.09 2.29 3a2cA1 GLU 297 HB3 0.04 -0.00 0.10 -0.04 1.99 2.09 3a2cA1 GLU 297 HG2 0.11 -0.03 -0.03 -0.04 2.34 2.34 3a2cA1 GLU 297 HG3 0.02 0.03 -0.45 -0.04 2.34 1.90 3a2cA1 VAL 298 H -0.24 0.21 -0.33 -0.55 8.24 7.33 3a2cA1 VAL 298 HA -0.70 0.13 0.78 -0.75 4.13 3.59 3a2cA1 VAL 298 HB -0.40 0.13 -0.10 -0.04 2.12 1.72 3a2cA1 VAL 298 HG13 -1.48 0.01 -0.04 -0.04 0.97 -0.58 3a2cA1 VAL 298 HG23 -0.62 -0.01 -0.01 -0.04 0.95 0.27 3a2cA1 LYS 299 H -0.29 0.27 -0.17 -0.55 8.42 7.67 3a2cA1 LYS 299 HA -0.63 0.09 0.41 -0.75 4.32 3.43 3a2cA1 LYS 299 HB2 -0.35 0.12 0.19 -0.04 1.87 1.79 3a2cA1 LYS 299 HB3 -0.60 -0.01 -0.01 -0.04 1.79 1.13 3a2cA1 LYS 299 HG2 -2.50 -0.01 0.03 -0.04 1.46 -1.06 3a2cA1 LYS 299 HG3 -0.79 -0.03 0.01 -0.04 1.46 0.61 3a2cA1 LYS 299 HD2 -0.20 0.20 -0.07 -0.04 1.69 1.57 3a2cA1 LYS 299 HD3 -0.28 -0.09 0.04 -0.04 1.68 1.30 3a2cA1 LYS 299 HE2 -0.22 -0.08 0.03 -0.04 2.99 2.67 3a2cA1 LYS 299 HE3 0.07 0.02 0.04 -0.04 2.99 3.08 3a2cA1 MET 300 H -0.14 0.32 -0.25 -0.55 8.47 7.86 3a2cA1 MET 300 HA 0.01 0.11 0.57 -0.75 4.52 4.46 3a2cA1 MET 300 HB2 -0.02 0.01 0.11 -0.04 2.15 2.21 3a2cA1 MET 300 HB3 0.03 0.01 -0.05 -0.04 2.03 1.99 3a2cA1 MET 300 HG2 -0.02 0.07 0.01 -0.04 2.63 2.65 3a2cA1 MET 300 HG3 0.01 -0.02 -0.00 -0.04 2.56 2.50 3a2cA1 MET 300 HE3 0.04 -0.01 -0.01 -0.04 2.10 2.08 3a2cA1 LEU 301 H -0.16 0.30 -0.22 -0.55 8.37 7.74 3a2cA1 LEU 301 HA -0.05 0.00 0.37 -0.75 4.35 3.92 3a2cA1 LEU 301 HB2 -0.53 0.04 0.22 -0.04 1.64 1.32 3a2cA1 LEU 301 HB3 -0.42 0.13 0.21 -0.04 1.64 1.51 3a2cA1 LEU 301 HG -0.15 0.03 -0.16 -0.04 1.64 1.32 3a2cA1 LEU 301 HD13 -0.18 -0.02 0.06 -0.04 0.93 0.74 3a2cA1 LEU 301 HD23 -0.60 -0.02 -0.02 -0.04 0.89 0.21 3a2cA1 ILE 302 H -0.12 0.73 -0.23 -0.55 8.25 8.08 3a2cA1 ILE 302 HA -0.01 -0.00 0.42 -0.75 4.18 3.84 3a2cA1 ILE 302 HB 0.15 0.07 0.07 -0.04 1.89 2.13 3a2cA1 ILE 302 HG12 -0.03 -0.06 -0.05 -0.04 1.49 1.31 3a2cA1 ILE 302 HG13 -0.16 0.26 -0.01 -0.04 1.21 1.26 3a2cA1 ILE 302 HG23 0.10 0.01 -0.10 -0.04 0.93 0.91 3a2cA1 ILE 302 HD13 0.17 -0.01 -0.15 -0.04 0.88 0.85 3a2cA1 ARG 303 H 0.09 0.40 -0.31 -0.55 8.46 8.09 3a2cA1 ARG 303 HA 0.22 0.04 0.31 -0.75 4.34 4.15 3a2cA1 ARG 303 HB2 0.10 0.01 0.24 -0.04 1.90 2.21 3a2cA1 ARG 303 HB3 0.10 -0.06 0.01 -0.04 1.80 1.81 3a2cA1 ARG 303 HG2 0.20 -0.00 0.01 -0.04 1.67 1.84 3a2cA1 ARG 303 HG3 0.40 0.17 0.06 -0.04 1.67 2.25 3a2cA1 ARG 303 HD2 0.05 -0.02 -0.01 -0.04 3.22 3.20 3a2cA1 ARG 303 HD3 0.14 -0.04 -0.03 -0.04 3.22 3.25 3a2cA1 ASN 304 H 0.07 0.47 -0.34 -0.55 8.53 8.18 3a2cA1 ASN 304 HA 0.09 0.08 0.58 -0.75 4.76 4.76 3a2cA1 ASN 304 HB2 0.08 -0.05 0.06 -0.04 2.88 2.93 3a2cA1 ASN 304 HB3 0.08 0.12 0.19 -0.04 2.79 3.14 3a2cA1 ASN 304 HD21 0.09 0.01 -0.06 -0.04 7.03 7.04 3a2cA1 ASN 304 HD22 0.09 -0.04 -0.01 -0.04 7.74 7.74 3a2cA1 LEU 305 H 0.07 0.52 0.06 -0.55 8.37 8.47 3a2cA1 LEU 305 HA 0.11 -0.08 0.35 -0.75 4.35 3.97 3a2cA1 LEU 305 HB2 0.00 0.06 0.21 -0.04 1.64 1.87 3a2cA1 LEU 305 HB3 -0.00 0.05 0.12 -0.04 1.64 1.77 3a2cA1 LEU 305 HG 0.13 0.10 0.11 -0.04 1.64 1.93 3a2cA1 LEU 305 HD13 0.21 -0.04 -0.14 -0.04 0.93 0.91 3a2cA1 LEU 305 HD23 0.11 0.01 0.02 -0.04 0.89 0.98 3a2cA1 LEU 306 H 0.02 0.60 -0.34 -0.55 8.37 8.10 3a2cA1 LEU 306 HA -0.22 0.04 0.30 -0.75 4.35 3.71 3a2cA1 LEU 306 HB2 -0.02 0.07 -0.02 -0.04 1.64 1.63 3a2cA1 LEU 306 HB3 -0.11 -0.04 0.05 -0.04 1.64 1.50 3a2cA1 LEU 306 HG -0.34 0.05 -0.06 -0.04 1.64 1.25 3a2cA1 LEU 306 HD13 -1.15 -0.02 -0.12 -0.04 0.93 -0.41 3a2cA1 LEU 306 HD23 -1.06 -0.02 -0.18 -0.04 0.89 -0.41 3a2cA1 LYS 307 H 0.19 0.48 -0.78 -0.55 8.42 7.75 3a2cA1 LYS 307 HA 0.19 -0.07 0.41 -0.75 4.32 4.09 3a2cA1 LYS 307 HB2 0.16 0.04 0.01 -0.04 1.87 2.03 3a2cA1 LYS 307 HB3 0.11 -0.14 -0.07 -0.04 1.79 1.65 3a2cA1 LYS 307 HG2 0.12 0.35 0.21 -0.04 1.46 2.10 3a2cA1 LYS 307 HG3 0.09 -0.10 -0.13 -0.04 1.46 1.28 3a2cA1 LYS 307 HD2 0.10 -0.14 0.07 -0.04 1.69 1.67 3a2cA1 LYS 307 HD3 0.12 0.20 0.08 -0.04 1.68 2.05 3a2cA1 LYS 307 HE2 0.08 0.02 -0.04 -0.04 2.99 3.00 3a2cA1 LYS 307 HE3 0.07 -0.04 -0.00 -0.04 2.99 2.97 3a2cA1 THR 308 H 0.18 0.12 0.22 -0.55 8.28 8.26 3a2cA1 THR 308 HA -0.00 0.11 0.52 -0.75 4.39 4.26 3a2cA1 THR 308 HB 0.05 -0.13 0.16 -0.04 4.32 4.36 3a2cA1 THR 308 HG23 -0.04 -0.03 -0.18 -0.04 1.22 0.93 3a2cA1 GLU 309 H 0.05 0.05 -0.15 -0.55 8.60 8.00 3a2cA1 GLU 309 HA -0.02 0.15 0.57 -0.75 4.29 4.23 3a2cA1 GLU 309 HB2 0.00 0.03 0.06 -0.04 2.09 2.14 3a2cA1 GLU 309 HB3 0.03 -0.01 0.11 -0.04 1.99 2.08 3a2cA1 GLU 309 HG2 -0.00 0.02 -0.03 -0.04 2.34 2.29 3a2cA1 GLU 309 HG3 0.01 -0.17 -0.20 -0.04 2.34 1.94 3a2cA1 PRO 310 HA 0.04 0.17 0.34 -0.51 4.44 4.49 3a2cA1 PRO 310 HB2 -0.01 -0.08 0.13 -0.04 2.28 2.29 3a2cA1 PRO 310 HB3 0.01 0.03 0.07 -0.04 2.02 2.10 3a2cA1 PRO 310 HG2 -0.05 0.01 0.12 -0.04 2.03 2.08 3a2cA1 PRO 310 HG3 -0.07 0.12 0.11 -0.04 2.03 2.15 3a2cA1 PRO 310 HD2 -0.04 -0.03 0.24 -0.04 3.68 3.81 3a2cA1 PRO 310 HD3 -0.06 0.47 0.42 -0.04 3.65 4.43 3a2cA1 THR 311 H -0.00 0.11 -0.09 -0.55 8.28 7.75 3a2cA1 THR 311 HA 0.03 0.05 0.24 -0.75 4.39 3.96 3a2cA1 THR 311 HB -0.00 0.01 0.04 -0.04 4.32 4.33 3a2cA1 THR 311 HG23 -0.05 -0.01 0.03 -0.04 1.22 1.16 3a2cA1 GLN 312 H 0.04 0.30 -0.81 -0.55 8.47 7.45 3a2cA1 GLN 312 HA 0.04 0.00 0.54 -0.75 4.36 4.20 3a2cA1 GLN 312 HB2 0.04 -0.07 0.05 -0.04 2.15 2.14 3a2cA1 GLN 312 HB3 0.07 0.06 -0.05 -0.04 2.02 2.06 3a2cA1 GLN 312 HG2 0.05 -0.00 0.05 -0.04 2.40 2.45 3a2cA1 GLN 312 HG3 0.03 -0.05 -0.00 -0.04 2.39 2.32 3a2cA1 GLN 312 HE21 0.02 -0.01 0.01 -0.04 6.97 6.94 3a2cA1 GLN 312 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.62 3a2cA1 ARG 313 H 0.08 0.44 -0.00 -0.55 8.46 8.42 3a2cA1 ARG 313 HA 0.11 0.09 0.37 -0.75 4.34 4.16 3a2cA1 ARG 313 HB2 0.11 0.11 0.15 -0.04 1.90 2.23 3a2cA1 ARG 313 HB3 0.13 -0.09 0.03 -0.04 1.80 1.83 3a2cA1 ARG 313 HG2 0.18 0.09 0.13 -0.04 1.67 2.04 3a2cA1 ARG 313 HG3 0.16 -0.01 0.02 -0.04 1.67 1.80 3a2cA1 ARG 313 HD2 0.17 -0.15 0.07 -0.04 3.22 3.27 3a2cA1 ARG 313 HD3 0.32 0.01 0.05 -0.04 3.22 3.56 3a2cA1 MET 314 H 0.12 0.08 0.04 -0.55 8.47 8.16 3a2cA1 MET 314 HA 0.10 0.08 0.42 -0.75 4.52 4.37 3a2cA1 MET 314 HB2 0.12 0.05 0.03 -0.04 2.15 2.31 3a2cA1 MET 314 HB3 0.15 -0.01 0.04 -0.04 2.03 2.17 3a2cA1 MET 314 HG2 0.18 0.16 -0.19 -0.04 2.63 2.74 3a2cA1 MET 314 HG3 0.14 -0.06 -0.03 -0.04 2.56 2.57 3a2cA1 MET 314 HE3 0.18 0.00 -0.02 -0.04 2.10 2.23 3a2cA1 THR 315 H 0.11 0.07 0.14 -0.55 8.28 8.05 3a2cA1 THR 315 HA 0.11 0.28 0.82 -0.75 4.39 4.85 3a2cA1 THR 315 HB 0.10 -0.05 0.13 -0.04 4.32 4.47 3a2cA1 THR 315 HG23 0.08 0.06 -0.03 -0.04 1.22 1.29 3a2cA1 ILE 316 H 0.14 0.21 0.12 -0.55 8.25 8.17 3a2cA1 ILE 316 HA 0.07 0.11 0.27 -0.75 4.18 3.88 3a2cA1 ILE 316 HB -0.03 0.03 0.06 -0.04 1.89 1.91 3a2cA1 ILE 316 HG12 -0.15 -0.01 -0.13 -0.04 1.49 1.17 3a2cA1 ILE 316 HG13 0.04 0.03 0.01 -0.04 1.21 1.24 3a2cA1 ILE 316 HG23 0.06 0.02 -0.10 -0.04 0.93 0.87 3a2cA1 ILE 316 HD13 -0.22 -0.00 0.06 -0.04 0.88 0.68 3a2cA1 THR 317 H 0.11 0.07 -0.20 -0.55 8.28 7.71 3a2cA1 THR 317 HA 0.10 0.17 0.55 -0.75 4.39 4.46 3a2cA1 THR 317 HB 0.08 -0.06 0.02 -0.04 4.32 4.32 3a2cA1 THR 317 HG23 0.06 0.03 -0.13 -0.04 1.22 1.13 3a2cA1 GLU 318 H 0.12 0.04 -0.24 -0.55 8.60 7.98 3a2cA1 GLU 318 HA 0.09 0.11 0.46 -0.75 4.29 4.20 3a2cA1 GLU 318 HB2 0.13 0.02 0.12 -0.04 2.09 2.32 3a2cA1 GLU 318 HB3 0.11 0.04 0.04 -0.04 1.99 2.14 3a2cA1 GLU 318 HG2 0.07 0.06 0.01 -0.04 2.34 2.44 3a2cA1 GLU 318 HG3 0.08 -0.09 0.01 -0.04 2.34 2.30 3a2cA1 PHE 319 H 0.28 0.24 -0.44 -0.55 8.34 7.86 3a2cA1 PHE 319 HA 0.12 0.05 0.43 -0.75 4.62 4.47 3a2cA1 PHE 319 HB2 0.07 0.03 -0.06 -0.04 3.15 3.14 3a2cA1 PHE 319 HB3 0.06 0.02 0.13 -0.04 3.06 3.23 3a2cA1 PHE 319 HD2 0.04 0.04 -0.14 -0.04 7.28 7.18 3a2cA1 PHE 319 HE2 0.03 0.04 -0.09 -0.04 7.38 7.32 3a2cA1 PHE 319 HZ 0.09 0.03 -0.08 -0.04 7.32 7.31 3a2cA1 MET 320 H 0.29 0.60 0.01 -0.55 8.47 8.82 3a2cA1 MET 320 HA 0.09 0.04 0.41 -0.75 4.52 4.30 3a2cA1 MET 320 HB2 0.12 0.06 0.14 -0.04 2.15 2.42 3a2cA1 MET 320 HB3 0.08 -0.02 0.02 -0.04 2.03 2.08 3a2cA1 MET 320 HG2 0.20 0.10 0.09 -0.04 2.63 2.97 3a2cA1 MET 320 HG3 0.11 -0.02 -0.01 -0.04 2.56 2.60 3a2cA1 MET 320 HE3 0.06 0.06 -0.11 -0.04 2.10 2.07 3a2cA1 ASN 321 H 0.10 0.15 -0.79 -0.55 8.53 7.44 3a2cA1 ASN 321 HA 0.03 0.15 0.75 -0.75 4.76 4.94 3a2cA1 ASN 321 HB2 0.06 0.06 0.05 -0.04 2.88 3.01 3a2cA1 ASN 321 HB3 0.03 -0.08 0.08 -0.04 2.79 2.78 3a2cA1 ASN 321 HD21 0.05 -0.10 -0.06 -0.04 7.03 6.89 3a2cA1 ASN 321 HD22 0.07 0.75 0.10 -0.04 7.74 8.62 3a2cA1 HIS 322 H 0.08 0.38 -0.36 -0.55 8.41 7.96 3a2cA1 HIS 322 HA 0.01 0.11 0.51 -0.75 4.63 4.51 3a2cA1 HIS 322 HB2 -0.03 0.16 0.22 -0.04 3.26 3.58 3a2cA1 HIS 322 HB3 -0.11 -0.02 0.17 -0.04 3.20 3.20 3a2cA1 HIS 322 HD2 0.02 0.04 0.04 -0.04 6.97 7.02 3a2cA1 HIS 322 HE1 0.06 -0.01 0.01 -0.04 7.75 7.76 3a2cA1 PRO 323 HA 0.04 0.04 0.21 -0.51 4.44 4.21 3a2cA1 PRO 323 HB2 0.04 0.05 0.01 -0.04 2.28 2.34 3a2cA1 PRO 323 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 3a2cA1 PRO 323 HG2 -0.05 -0.01 0.07 -0.04 2.03 2.00 3a2cA1 PRO 323 HG3 -0.12 0.05 0.09 -0.04 2.03 2.01 3a2cA1 PRO 323 HD2 -1.23 0.06 0.23 -0.04 3.68 2.69 3a2cA1 PRO 323 HD3 -0.27 0.22 0.25 -0.04 3.65 3.81 3a2cA1 TRP 324 H 0.94 0.08 -0.36 -0.55 7.97 8.08 3a2cA1 TRP 324 HA 0.02 0.10 0.30 -0.75 4.62 4.29 3a2cA1 TRP 324 HB2 -0.01 -0.04 -0.01 -0.04 3.23 3.13 3a2cA1 TRP 324 HB3 -0.22 0.02 -0.04 -0.04 3.23 2.95 3a2cA1 TRP 324 HD1 -0.02 -0.03 -0.03 -0.04 7.22 7.10 3a2cA1 TRP 324 HE1 -0.04 -0.06 -0.01 -0.04 10.20 10.04 3a2cA1 TRP 324 HE3 -0.21 0.03 -0.22 -0.04 7.59 7.16 3a2cA1 TRP 324 HZ2 -0.05 -0.01 -0.02 -0.04 7.44 7.31 3a2cA1 TRP 324 HZ3 -0.03 0.03 -0.12 -0.04 7.13 6.97 3a2cA1 TRP 324 HH2 -0.01 0.02 -0.29 -0.04 7.19 6.87 3a2cA1 ILE 325 H 0.16 0.14 -0.27 -0.55 8.25 7.72 3a2cA1 ILE 325 HA -0.19 0.06 0.38 -0.75 4.18 3.67 3a2cA1 ILE 325 HB -0.14 0.17 0.08 -0.04 1.89 1.96 3a2cA1 ILE 325 HG12 -0.21 -0.14 -0.04 -0.04 1.49 1.06 3a2cA1 ILE 325 HG13 -1.18 0.03 -0.09 -0.04 1.21 -0.08 3a2cA1 ILE 325 HG23 -0.09 -0.01 -0.15 -0.04 0.93 0.63 3a2cA1 ILE 325 HD13 0.05 -0.01 -0.17 -0.04 0.88 0.71 3a2cA1 MET 326 H 0.01 0.53 -0.20 -0.55 8.47 8.26 3a2cA1 MET 326 HA -0.03 0.07 0.22 -0.75 4.52 4.03 3a2cA1 MET 326 HB2 0.00 0.17 -0.04 -0.04 2.15 2.25 3a2cA1 MET 326 HB3 0.01 -0.08 -0.13 -0.04 2.03 1.79 3a2cA1 MET 326 HG2 -0.01 -0.08 -0.17 -0.04 2.63 2.33 3a2cA1 MET 326 HG3 -0.01 -0.04 -0.19 -0.04 2.56 2.27 3a2cA1 MET 326 HE3 0.01 0.02 0.00 -0.04 2.10 2.09 3a2cA1 GLN 327 H -0.02 0.36 -0.11 -0.55 8.47 8.15 3a2cA1 GLN 327 HA -0.05 0.06 0.66 -0.75 4.36 4.28 3a2cA1 GLN 327 HB2 -0.02 -0.03 0.08 -0.04 2.15 2.14 3a2cA1 GLN 327 HB3 -0.02 0.05 0.18 -0.04 2.02 2.18 3a2cA1 GLN 327 HG2 -0.03 -0.07 -0.09 -0.04 2.40 2.17 3a2cA1 GLN 327 HG3 -0.03 0.01 -0.02 -0.04 2.39 2.31 3a2cA1 GLN 327 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 3a2cA1 GLN 327 HE22 -0.02 -0.01 -0.05 -0.04 7.69 7.57 3a2cA1 SER 328 H -0.11 0.32 -0.07 -0.55 8.46 8.06 3a2cA1 SER 328 HA -0.29 0.22 0.42 -0.75 4.49 4.08 3a2cA1 SER 328 HB2 -0.15 -0.04 0.11 -0.04 3.95 3.82 3a2cA1 SER 328 HB3 -0.23 -0.04 0.01 -0.04 3.93 3.63 3a2cA1 THR 329 H -0.09 0.12 -0.05 -0.55 8.28 7.71 3a2cA1 THR 329 HA -0.09 0.08 0.28 -0.75 4.39 3.91 3a2cA1 THR 329 HB -0.05 0.01 0.12 -0.04 4.32 4.36 3a2cA1 THR 329 HG23 -0.06 0.00 0.05 -0.04 1.22 1.17 3a2cA1 LYS 330 H -0.08 0.22 -1.02 -0.55 8.42 6.98 3a2cA1 LYS 330 HA -0.04 0.15 0.62 -0.75 4.32 4.30 3a2cA1 LYS 330 HB2 -0.01 -0.06 0.17 -0.04 1.87 1.93 3a2cA1 LYS 330 HB3 -0.03 -0.01 -0.05 -0.04 1.79 1.66 3a2cA1 LYS 330 HG2 -0.04 -0.01 -0.15 -0.04 1.46 1.21 3a2cA1 LYS 330 HG3 -0.01 0.05 -0.08 -0.04 1.46 1.38 3a2cA1 LYS 330 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 3a2cA1 LYS 330 HD3 -0.02 -0.03 -0.06 -0.04 1.68 1.54 3a2cA1 LYS 330 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 3a2cA1 LYS 330 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.90 3a2cA1 VAL 331 H -0.12 0.86 0.15 -0.55 8.24 8.57 3a2cA1 VAL 331 HA 0.00 0.13 0.82 -0.75 4.13 4.33 3a2cA1 VAL 331 HB -0.10 -0.07 0.15 -0.04 2.12 2.07 3a2cA1 VAL 331 HG13 -0.43 0.10 0.24 -0.04 0.97 0.84 3a2cA1 VAL 331 HG23 -0.17 -0.04 -0.19 -0.04 0.95 0.51 3a2cA1 PRO 332 HA -0.03 0.07 0.23 -0.51 4.44 4.20 3a2cA1 PRO 332 HB2 -0.00 -0.04 0.05 -0.04 2.28 2.25 3a2cA1 PRO 332 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 3a2cA1 PRO 332 HG2 0.05 -0.03 0.14 -0.04 2.03 2.15 3a2cA1 PRO 332 HG3 0.04 0.07 0.13 -0.04 2.03 2.23 3a2cA1 PRO 332 HD2 0.09 0.07 0.20 -0.04 3.68 4.00 3a2cA1 PRO 332 HD3 0.04 0.23 0.20 -0.04 3.65 4.08 3a2cA1 GLN 333 H -0.04 0.19 0.11 -0.55 8.47 8.18 3a2cA1 GLN 333 HA -0.08 -0.02 0.70 -0.75 4.36 4.21 3a2cA1 GLN 333 HB2 -0.04 0.02 0.15 -0.04 2.15 2.24 3a2cA1 GLN 333 HB3 -0.06 -0.01 0.19 -0.04 2.02 2.11 3a2cA1 GLN 333 HG2 -0.06 0.05 0.01 -0.04 2.40 2.36 3a2cA1 GLN 333 HG3 -0.05 0.03 0.04 -0.04 2.39 2.37 3a2cA1 GLN 333 HE21 -0.08 0.00 -0.03 -0.04 6.97 6.82 3a2cA1 GLN 333 HE22 -0.06 0.03 -0.01 -0.04 7.69 7.61 3a2cA1 THR 334 H -0.02 0.21 -0.71 -0.55 8.28 7.21 3a2cA1 THR 334 HA -0.02 0.13 0.40 -0.75 4.39 4.15 3a2cA1 THR 334 HB -0.00 0.02 0.10 -0.04 4.32 4.40 3a2cA1 THR 334 HG23 0.01 -0.03 0.07 -0.04 1.22 1.23 3a2cA1 PRO 335 HA -0.03 -0.00 0.48 -0.51 4.44 4.38 3a2cA1 PRO 335 HB2 -0.05 0.02 0.08 -0.04 2.28 2.28 3a2cA1 PRO 335 HB3 -0.04 -0.00 0.09 -0.04 2.02 2.03 3a2cA1 PRO 335 HG2 -0.03 0.02 0.11 -0.04 2.03 2.09 3a2cA1 PRO 335 HG3 -0.03 0.05 0.10 -0.04 2.03 2.10 3a2cA1 PRO 335 HD2 -0.02 0.08 0.25 -0.04 3.68 3.94 3a2cA1 PRO 335 HD3 -0.03 0.25 0.33 -0.04 3.65 4.17 3a2cA1 LEU 336 H 0.03 0.41 0.37 -0.55 8.37 8.64 3a2cA1 LEU 336 HA 0.03 0.20 0.83 -0.75 4.35 4.66 3a2cA1 LEU 336 HB2 0.17 0.27 0.23 -0.04 1.64 2.28 3a2cA1 LEU 336 HB3 0.09 -0.18 0.04 -0.04 1.64 1.55 3a2cA1 LEU 336 HG -0.12 0.31 0.17 -0.04 1.64 1.96 3a2cA1 LEU 336 HD13 -0.05 0.01 -0.11 -0.04 0.93 0.74 3a2cA1 LEU 336 HD23 0.01 -0.04 -0.19 -0.04 0.89 0.62 3a2cA1 HIS 337 H 0.18 0.33 0.21 -0.55 8.41 8.58 3a2cA1 HIS 337 HA -0.03 0.09 0.58 -0.75 4.63 4.51 3a2cA1 HIS 337 HB2 -0.10 0.14 0.11 -0.04 3.26 3.38 3a2cA1 HIS 337 HB3 -0.03 -0.04 0.14 -0.04 3.20 3.23 3a2cA1 HIS 337 HD2 -0.10 0.07 0.14 -0.04 6.97 7.04 3a2cA1 HIS 337 HE1 0.00 -0.03 -0.07 -0.04 7.75 7.61 3a2cA1 THR 338 H 0.03 0.11 -0.57 -0.55 8.28 7.31 3a2cA1 THR 338 HA -0.12 0.08 -0.40 -0.75 4.39 3.20 3a2cA1 THR 338 HB -0.23 -0.08 -0.01 -0.04 4.32 3.95 3a2cA1 THR 338 HG23 -0.22 0.01 -0.18 -0.04 1.22 0.80 3a2cA1 SER 339 H -0.12 0.13 -0.14 -0.55 8.46 7.78 3a2cA1 SER 339 HA -0.15 0.07 0.24 -0.75 4.49 3.89 3a2cA1 SER 339 HB2 -0.19 0.09 0.09 -0.04 3.95 3.90 3a2cA1 SER 339 HB3 -0.06 -0.08 0.07 -0.04 3.93 3.82 3a2cA1 ARG 340 H -0.03 0.07 -0.23 -0.55 8.46 7.71 3a2cA1 ARG 340 HA -0.02 0.03 0.47 -0.75 4.34 4.06 3a2cA1 ARG 340 HB2 -0.00 0.11 0.15 -0.04 1.90 2.12 3a2cA1 ARG 340 HB3 0.00 -0.03 0.02 -0.04 1.80 1.76 3a2cA1 ARG 340 HG2 -0.03 -0.02 0.03 -0.04 1.67 1.62 3a2cA1 ARG 340 HG3 -0.03 -0.04 0.03 -0.04 1.67 1.59 3a2cA1 ARG 340 HD2 -0.07 -0.01 -0.01 -0.04 3.22 3.08 3a2cA1 ARG 340 HD3 -0.06 0.03 0.03 -0.04 3.22 3.18 3a2cA1 VAL 341 H 0.00 0.72 -0.11 -0.55 8.24 8.30 3a2cA1 VAL 341 HA 0.02 -0.06 0.33 -0.75 4.13 3.67 3a2cA1 VAL 341 HB -0.01 0.08 0.15 -0.04 2.12 2.30 3a2cA1 VAL 341 HG13 0.12 -0.01 -0.20 -0.04 0.97 0.84 3a2cA1 VAL 341 HG23 0.09 0.05 0.04 -0.04 0.95 1.08 3a2cA1 LEU 342 H -0.07 0.72 0.08 -0.55 8.37 8.54 3a2cA1 LEU 342 HA -0.06 0.02 0.32 -0.75 4.35 3.88 3a2cA1 LEU 342 HB2 -0.10 0.04 0.12 -0.04 1.64 1.66 3a2cA1 LEU 342 HB3 -0.06 -0.03 -0.06 -0.04 1.64 1.45 3a2cA1 LEU 342 HG -0.13 -0.04 -0.03 -0.04 1.64 1.40 3a2cA1 LEU 342 HD13 -0.24 0.02 0.04 -0.04 0.93 0.71 3a2cA1 LEU 342 HD23 -0.28 -0.03 -0.14 -0.04 0.89 0.39 3a2cA1 LYS 343 H -0.03 0.36 -0.51 -0.55 8.42 7.68 3a2cA1 LYS 343 HA -0.01 -0.06 0.37 -0.75 4.32 3.87 3a2cA1 LYS 343 HB2 -0.02 0.21 0.22 -0.04 1.87 2.25 3a2cA1 LYS 343 HB3 -0.01 -0.16 -0.01 -0.04 1.79 1.58 3a2cA1 LYS 343 HG2 -0.01 -0.06 0.08 -0.04 1.46 1.42 3a2cA1 LYS 343 HG3 -0.03 0.23 0.19 -0.04 1.46 1.80 3a2cA1 LYS 343 HD2 -0.01 -0.07 0.05 -0.04 1.69 1.61 3a2cA1 LYS 343 HD3 -0.01 -0.08 0.03 -0.04 1.68 1.58 3a2cA1 LYS 343 HE2 -0.02 0.57 0.23 -0.04 2.99 3.73 3a2cA1 LYS 343 HE3 -0.02 -0.13 -0.01 -0.04 2.99 2.78 3a2cA1 GLU 344 H -0.01 0.37 -0.06 -0.55 8.60 8.35 3a2cA1 GLU 344 HA -0.00 -0.03 0.04 -0.75 4.29 3.54 3a2cA1 GLU 344 HB2 0.00 0.11 0.12 -0.04 2.09 2.29 3a2cA1 GLU 344 HB3 -0.00 -0.10 0.08 -0.04 1.99 1.92 3a2cA1 GLU 344 HG2 0.00 -0.08 0.02 -0.04 2.34 2.23 3a2cA1 GLU 344 HG3 0.00 0.27 0.09 -0.04 2.34 2.66